FAIRMol

Ligand prioritization

Interactive top-50 shortlist per target built from a transparent multi-objective workflow. It combines docking quality, absolute exposed hydrophobic atoms, low strain, safety/ecotox, synthesizability, and native-contact similarity when a native reference exists, then uses Pareto fronts plus a compromise score to expose the most balanced ligands.

DB Docking_panel_21
Results ADMET / EcoTox Experiments
879 shortlisted rows 19 targets
Priority cache is ready
Stran zdaj bere že shranjene rezultate iz baze, zato je odzivna. Rebuild v ozadju uporabi, ko želiš osvežiti Pareto-kompromisni izbor za trenutno filtriran nabor.
Selection workspace
No compounds selected.
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Keep chosen ligands in global sets so we can compare, merge and revisit them later.
A 0 · B 0 · C 0
Targets
19
each capped at 50 ligands
Best-pose candidates
20697
one best pose per ligand per target
Synth metric
SA score
direct SA metric
Absolute burial proxy
n_exposed
absolute exposed hydrophobic atoms, not fraction
Pareto front 1
123
non-dominated ligands across all selected targets
Burial source
FreeSASA 0
Proxy 0 · Missing 879
T02
Native Front 1: 3
50 / 887 shortlisted
Best: Z53787229 · score 58.7
Pareto layers observed: 19
T03
Native Front 1: 7
50 / 941 shortlisted
Best: TC541 · score 58.3
Pareto layers observed: 14
T04
Native Front 1: 7
50 / 1107 shortlisted
Best: Z790344744 · score 58.9
Pareto layers observed: 19
T06
Native Front 1: 2
50 / 1002 shortlisted
Best: Z48852768 · score 57.1
Pareto layers observed: 20
T07
Native Front 1: 4
50 / 1031 shortlisted
Best: TC287 · score 63.3
Pareto layers observed: 20
T08
Native Front 1: 3
50 / 952 shortlisted
Best: Z275128596 · score 64.0
Pareto layers observed: 17
T09
Native Front 1: 7
50 / 1030 shortlisted
Best: Z1259157949 · score 63.2
Pareto layers observed: 19
T10
Native Front 1: 9
50 / 1372 shortlisted
Best: ulfkktlib_1018 · score 72.0
Pareto layers observed: 13
T11
Native Front 1: 1
50 / 1048 shortlisted
Best: ulfkktlib_3143 · score 70.0
Pareto layers observed: 18
T12
Native Front 1: 11
50 / 1306 shortlisted
Best: Z56831105 · score 62.3
Pareto layers observed: 13
T13
Native Front 1: 4
50 / 1378 shortlisted
Best: ulfkktlib_1088 · score 73.6
Pareto layers observed: 15
T14
Native Front 1: 10
50 / 1107 shortlisted
Best: ulfkktlib_3513 · score 59.3
Pareto layers observed: 12
T15
Native Front 1: 6
50 / 903 shortlisted
Best: Z26395442 · score 57.7
Pareto layers observed: 12
T16
Native Front 1: 12
50 / 942 shortlisted
Best: OSA_Lib_319 · score 61.3
Pareto layers observed: 13
T17
Native Front 1: 6
50 / 1369 shortlisted
Best: OHD_TbNat_133 · score 54.2
Pareto layers observed: 13
T18
Native Front 1: 5
50 / 987 shortlisted
Best: KB_chagas_152 · score 61.2
Pareto layers observed: 18
T19
Native Front 1: 4
50 / 1172 shortlisted
Best: OHD_Leishmania_93 · score 55.7
Pareto layers observed: 16
T20
Native Front 1: 9
50 / 987 shortlisted
Best: OHD_TB2021_1 · score 66.2
Pareto layers observed: 13
T21
Native Front 1: 13
50 / 1176 shortlisted
Best: Z104482518 · score 64.8
Pareto layers observed: 10
Target 2D Rank Pareto Ligand Compromise Docking Final rank Inter norm n_exposed Strain dE MW cLogP TPSA SA score Safety Native sim PAINS Reactive QED SASA source Flags
T02
T02
 1 1
Front 1 (non-dominated)
Z31243438
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 304.4 · logP 2.16 · TPSA 69.4
 		58.7 0.89 1.9029 -1.3758 0 11.07 304.4 2.16 69.4 2.709 0.55 0.40 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes
T02
T02
 2 1
Front 1 (non-dominated)
KB_chagas_183
well-buried hydrophobics
MW 339.4 · logP 3.11 · TPSA 76.3
 		49.7 0.66 2.5474 -0.9426 0 9.70 339.4 3.11 76.3 4.012 0.41 0.47 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T02
T02
 3 1
Front 1 (non-dominated)
Z238920910
well-buried hydrophobics, reasonable synthesis profile
MW 429.5 · logP 2.93 · TPSA 75.9
 		45.8 0.46 5.5505 -0.8031 1 14.30 429.5 2.93 75.9 2.324 0.41 0.57 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 10 protein contact clashes; very favorable intra outlier; moderate strain Δ 14.3
T02
T02
 4 2
Front 2
Z53787229
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 321.4 · logP 4.33 · TPSA 61.5
 		57.5 0.82 1.3487 -1.1535 0 6.76 321.4 4.33 61.5 2.153 0.44 0.59 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T02
T02
 5 2
Front 2
Z215393742
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 332.4 · logP 4.54 · TPSA 67.6
 		50.8 0.71 2.8808 -1.1390 1 8.86 332.4 4.54 67.6 2.387 0.37 0.66 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T02
T02
 6 2
Front 2
Z82167147
well-buried hydrophobics, reasonable synthesis profile
MW 349.4 · logP 4.42 · TPSA 68.0
 		48.8 0.63 3.0593 -0.9763 1 8.79 349.4 4.42 68.0 2.168 0.37 0.63 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T02
T02
 7 2
Front 2
KB_HAT_96
well-buried hydrophobics
MW 414.5 · logP 2.35 · TPSA 136.6
 		46.0 0.48 4.5707 -0.8198 0 13.18 414.5 2.35 136.6 3.562 0.34 0.64 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 12 protein contact clashes; moderate strain Δ 13.2
T02
T02
 8 3
Front 3
Z82167273
well-buried hydrophobics, reasonable synthesis profile
MW 341.4 · logP 3.92 · TPSA 68.0
 		54.5 0.73 2.3727 -1.0993 0 12.00 341.4 3.92 68.0 2.302 0.44 0.59 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 12.0
T02
T02
 9 3
Front 3
OHD_ACDS_25
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 345.3 · logP 4.33 · TPSA 59.2
 		52.3 0.73 2.1031 -1.0896 1 8.20 345.3 4.33 59.2 2.872 0.44 0.69 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T02
T02
 10 3
Front 3
OHD_Leishmania_435
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 379.5 · logP 5.83 · TPSA 57.8
 		41.1 0.56 3.6340 -0.9041 1 8.82 379.5 5.83 57.8 2.096 0.03 0.66 0 0 0.38 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes
T02
T02
 11 4
Front 4
Z1521553711
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 305.8 · logP 2.73 · TPSA 72.7
 		54.2 0.72 2.6903 -1.1762 0 20.81 305.8 2.73 72.7 3.055 0.44 0.75 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 20.8
T02
T02
 12 4
Front 4
KB_chagas_174
well-buried hydrophobics, reasonable synthesis profile
MW 330.4 · logP 3.58 · TPSA 65.7
 		53.6 0.69 2.6215 -1.0455 0 14.28 330.4 3.58 65.7 2.300 0.44 0.63 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 14.3
T02
T02
 13 4
Front 4
KB_chagas_164
well-buried hydrophobics, reasonable synthesis profile
MW 337.4 · logP 2.44 · TPSA 106.8
 		51.9 0.69 2.7433 -1.0873 0 15.65 337.4 2.44 106.8 2.764 0.41 0.59 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.7
T02
T02
 14 4
Front 4
Z56964630
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 360.8 · logP 5.28 · TPSA 53.1
 		44.1 0.59 4.2088 -1.0607 0 13.96 360.8 5.28 53.1 2.217 0.03 0.66 0 0 0.38 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 14.0
T02
T02
 15 4
Front 4
OSA_Lib_304
well-buried hydrophobics
MW 398.6 · logP 3.42 · TPSA 29.4
 		42.6 0.45 3.5411 -0.6872 0 12.88 398.6 3.42 29.4 5.139 0.44 0.50 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 12.9
T02
T02
 16 4
Front 4
Z19574387
well-buried hydrophobics, reasonable synthesis profile
MW 404.5 · logP 4.70 · TPSA 52.2
 		42.5 0.50 4.3957 -0.8993 1 8.60 404.5 4.70 52.2 2.404 0.26 0.60 0 0 0.41 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes
T02
T02
 17 4
Front 4
Z26404236
well-buried hydrophobics, reasonable synthesis profile
MW 367.5 · logP 5.18 · TPSA 54.9
 		42.1 0.64 2.7724 -0.9871 1 11.24 367.5 5.18 54.9 2.125 0.07 0.53 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T02
T02
 18 5
Front 5
Z25378902
well-buried hydrophobics, reasonable synthesis profile
MW 321.4 · logP 3.25 · TPSA 64.1
 		52.5 0.69 2.8052 -1.1473 0 17.18 321.4 3.25 64.1 2.875 0.47 0.64 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes; moderate strain Δ 17.2
T02
T02
 19 5
Front 5
Z1157836593
well-buried hydrophobics, reasonable synthesis profile
MW 401.3 · logP 4.84 · TPSA 55.2
 		45.7 0.66 2.7987 -1.0826 0 15.55 401.3 4.84 55.2 3.101 0.18 0.57 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 15.6
T02
T02
 20 5
Front 5
OHD_TC1_133
well-buried hydrophobics, reasonable synthesis profile
MW 368.3 · logP 5.82 · TPSA 33.6
 		44.7 0.66 2.7959 -1.0270 0 13.14 368.3 5.82 33.6 2.982 0.03 0.64 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.1
T02
T02
 21 5
Front 5
OHD_TB2022_35
native-like contacts
MW 400.5 · logP 3.88 · TPSA 79.8
 		42.0 0.48 4.4947 -0.8650 2 16.17 400.5 3.88 79.8 3.333 0.41 0.77 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 16.2
T02
T02
 22 5
Front 5
OHD_ACDS_32
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 489.3 · logP 6.55 · TPSA 43.6
 		40.7 0.58 3.1115 -0.9187 1 8.26 489.3 6.55 43.6 2.643 0.00 0.76 0 0 0.28 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T02
T02
 23 5
Front 5
ulfkktlib_2558
well-buried hydrophobics, reasonable synthesis profile
MW 427.3 · logP 3.78 · TPSA 68.4
 		40.2 0.34 6.0203 -0.8234 1 14.48 427.3 3.78 68.4 2.699 0.44 0.61 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 14 protein contact clashes; moderate strain Δ 14.5
T02
T02
 24 5
Front 5
Z56762066
well-buried hydrophobics, reasonable synthesis profile
MW 386.5 · logP 4.93 · TPSA 53.2
 		39.4 0.41 5.4367 -0.8894 0 15.71 386.5 4.93 53.2 2.882 0.18 0.53 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 11 protein contact clashes; moderate strain Δ 15.7
T02
T02
 25 5
Front 5
TC394
Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged.
MW 428.5 · logP 4.30 · TPSA 108.8
 		33.6 0.55 3.3970 -0.8487 4 15.16 428.5 4.30 108.8 3.809 0.30 0.63 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 15.2
T02
T02
 26 6
Front 6
Z49536372
well-buried hydrophobics, reasonable synthesis profile
MW 278.3 · logP 3.70 · TPSA 64.8
 		50.4 0.65 2.9970 -1.1012 1 12.00 278.3 3.70 64.8 2.114 0.55 0.55 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T02
T02
 27 6
Front 6
Z44851564
well-buried hydrophobics, reasonable synthesis profile
MW 301.4 · logP 3.87 · TPSA 66.0
 		50.2 0.65 2.7375 -1.0407 0 17.91 301.4 3.87 66.0 2.464 0.44 0.56 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 17.9
T02
T02
 28 6
Front 6
Z169788636
well-buried hydrophobics, reasonable synthesis profile
MW 333.4 · logP 2.66 · TPSA 74.8
 		50.1 0.59 3.2235 -0.9478 0 18.88 333.4 2.66 74.8 2.567 0.44 0.63 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 18.9
T02
T02
 29 6
Front 6
Z49890534
well-buried hydrophobics, reasonable synthesis profile
MW 298.4 · logP 3.46 · TPSA 70.4
 		50.0 0.68 3.2136 -1.1517 1 31.72 298.4 3.46 70.4 2.438 0.55 0.56 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 31.7
T02
T02
 30 6
Front 6
Z56902329
well-buried hydrophobics, reasonable synthesis profile
MW 434.3 · logP 3.90 · TPSA 90.3
 		49.5 0.63 2.4308 -0.9181 0 18.28 434.3 3.90 90.3 2.854 0.37 0.64 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 18.3
T02
T02
 31 6
Front 6
Z32749009
well-buried hydrophobics, reasonable synthesis profile
MW 441.5 · logP 2.40 · TPSA 83.9
 		47.5 0.55 3.2591 -0.8352 0 18.03 441.5 2.40 83.9 2.778 0.41 0.55 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 18.0
T02
T02
 32 6
Front 6
KB_Leish_36
well-buried hydrophobics
MW 350.5 · logP 2.08 · TPSA 108.1
 		45.7 0.56 3.9502 -0.9855 0 18.41 350.5 2.08 108.1 3.977 0.41 0.50 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 18.4
T02
T02
 33 6
Front 6
OHD_Leishmania_466
well-buried hydrophobics, reasonable synthesis profile
MW 318.4 · logP 3.85 · TPSA 44.8
 		43.6 0.42 5.0830 -0.9199 0 13.33 318.4 3.85 44.8 2.804 0.44 0.49 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 13 protein contact clashes; moderate strain Δ 13.3
T02
T02
 34 6
Front 6
MK151
Hydrophobic burial looks adequate: 13% exposed (3/23 atoms). No penalty flagged.
MW 409.5 · logP 3.80 · TPSA 100.6
 		41.4 0.63 1.6625 -0.7878 3 13.68 409.5 3.80 100.6 3.511 0.49 0.55 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; moderate strain Δ 13.7
T02
T02
 35 6
Front 6
TC490
Hydrophobic burial looks adequate: 9% exposed (2/22 atoms). No penalty flagged.
MW 394.5 · logP 3.58 · TPSA 92.4
 		40.9 0.58 3.4349 -0.9202 2 13.75 394.5 3.58 92.4 3.774 0.41 0.52 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 13.8
T02
T02
 36 6
Front 6
OSA_Lib_301
well-buried hydrophobics
MW 412.6 · logP 3.60 · TPSA 42.5
 		38.9 0.51 3.9792 -0.8600 1 14.78 412.6 3.60 42.5 4.885 0.38 0.57 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T02
T02
 37 6
Front 6
KB_HAT_86
reasonable synthesis profile
MW 420.5 · logP 3.12 · TPSA 126.1
 		36.6 0.43 5.1403 -0.8684 2 13.04 420.5 3.12 126.1 3.140 0.34 0.54 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 13.0
T02
T02
 38 7
Front 7
KB_Leish_72
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 366.4 · logP 2.95 · TPSA 72.7
 		50.7 0.55 3.7939 -0.9207 0 20.11 366.4 2.95 72.7 2.437 0.44 0.77 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 20.1
T02
T02
 39 7
Front 7
OHD_TB2022_45
native-like contacts, reasonable synthesis profile
MW 323.4 · logP 1.73 · TPSA 116.1
 		49.2 0.68 2.6652 -1.0888 2 21.54 323.4 1.73 116.1 1.980 0.55 0.71 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 21.5
T02
T02
 40 7
Front 7
NMT-TY0608
well-buried hydrophobics, reasonable synthesis profile
MW 341.4 · logP 1.26 · TPSA 144.2
 		47.9 0.62 4.6882 -1.2388 0 25.07 341.4 1.26 144.2 2.589 0.45 0.57 0 0 0.36 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 25.1
T02
T02
 41 7
Front 7
KB_Leish_101
well-buried hydrophobics, native-like contacts
MW 341.5 · logP 2.23 · TPSA 70.9
 		46.7 0.64 2.2063 -0.8837 1 24.81 341.5 2.23 70.9 4.781 0.44 0.67 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; high strain Δ 24.8
T02
T02
 42 7
Front 7
Z46041679
well-buried hydrophobics, reasonable synthesis profile
MW 366.4 · logP 4.34 · TPSA 76.0
 		41.1 0.45 4.2557 -0.7868 1 19.64 366.4 4.34 76.0 2.408 0.37 0.52 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 19.6
T02
T02
 43 7
Front 7
OSA_Lib_303
well-buried hydrophobics
MW 398.6 · logP 3.42 · TPSA 29.4
 		40.8 0.49 3.5733 -0.7730 1 14.66 398.6 3.42 29.4 4.902 0.44 0.52 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 14.7
T02
T02
 44 7
Front 7
OSA_Lib_316
Hydrophobic burial looks adequate: 7% exposed (2/29 atoms). No penalty flagged.
MW 427.6 · logP 3.15 · TPSA 47.5
 		40.3 0.56 3.0873 -0.7997 2 16.98 427.6 3.15 47.5 4.929 0.44 0.58 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 17.0
T02
T02
 45 7
Front 7
Z56071437
well-buried hydrophobics, reasonable synthesis profile
MW 500.5 · logP 5.50 · TPSA 87.3
 		39.3 0.55 4.0727 -0.9108 0 24.82 500.5 5.50 87.3 2.274 0.00 0.64 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 24.8
T02
T02
 46 7
Front 7
MK160
Hydrophobic burial looks adequate: 13% exposed (3/23 atoms). No penalty flagged.
MW 410.5 · logP 4.14 · TPSA 108.8
 		36.1 0.56 2.6652 -0.7873 3 13.99 410.5 4.14 108.8 3.520 0.30 0.55 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 14.0
T02
T02
 47 7
Front 7
Z56175908
reasonable synthesis profile
MW 365.8 · logP 5.09 · TPSA 71.2
 		35.9 0.54 3.0054 -0.8048 2 16.53 365.8 5.09 71.2 2.816 0.07 0.60 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 16.5
T02
T02
 48 7
Front 7
OSA_Lib_110
well-buried hydrophobics
MW 404.6 · logP 4.11 · TPSA 30.7
 		34.4 0.25 6.0630 -0.6542 0 19.12 404.6 4.11 30.7 5.018 0.29 0.57 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 18 clashes; 8 protein contact clashes; moderate strain Δ 19.1
T02
T02
 49 8
Front 8
Z31238035
well-buried hydrophobics, reasonable synthesis profile
MW 358.5 · logP 3.43 · TPSA 72.1
 		48.1 0.61 3.9585 -1.1019 0 29.36 358.5 3.43 72.1 2.499 0.44 0.50 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 29.4
T02
T02
 50 8
Front 8
OHD_Babesia_62
well-buried hydrophobics, reasonable synthesis profile
MW 359.8 · logP 3.08 · TPSA 108.3
 		47.5 0.62 3.0228 -0.9859 1 18.56 359.8 3.08 108.3 2.374 0.41 0.63 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 18.6
T03
T03
 1 1
Front 1 (non-dominated)
NMT-TY0566
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		58.3 0.86 2.5211 -1.5174 0 18.53 280.3 0.02 150.0 2.318 0.57 0.55 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 18.5
T03
T03
 2 1
Front 1 (non-dominated)
OHD_Leishmania_408
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 302.4 · logP 2.74 · TPSA 92.0
 		54.2 0.65 3.2016 -1.1153 0 8.43 302.4 2.74 92.0 3.186 0.41 0.70 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes
T03
T03
 3 1
Front 1 (non-dominated)
OHD_Leishmania_372
well-buried hydrophobics, native-like contacts
MW 371.4 · logP 2.33 · TPSA 68.3
 		54.0 0.65 2.6314 -0.9691 0 11.86 371.4 2.33 68.3 3.307 0.44 0.68 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T03
T03
 4 1
Front 1 (non-dominated)
KB_chagas_217
well-buried hydrophobics
MW 310.4 · logP 0.99 · TPSA 96.5
 		53.8 0.66 3.3026 -1.1699 0 17.18 310.4 0.99 96.5 4.361 0.61 0.58 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 17.2
T03
T03
 5 1
Front 1 (non-dominated)
KB_Leish_35
well-buried hydrophobics
MW 364.2 · logP 3.09 · TPSA 106.8
 		50.3 0.74 3.1226 -1.2316 1 25.06 364.2 3.09 106.8 3.347 0.41 0.57 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.1
T03
T03
 6 1
Front 1 (non-dominated)
OHD_Leishmania_466
well-buried hydrophobics
MW 319.4 · logP 2.43 · TPSA 46.0
 		50.1 0.68 2.3176 -1.0148 1 8.41 319.4 2.43 46.0 4.228 0.44 0.60 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T03
T03
 7 1
Front 1 (non-dominated)
Z1213668957
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 405.8 · logP 4.77 · TPSA 82.4
 		45.7 0.62 2.7580 -0.8786 1 11.04 405.8 4.77 82.4 2.974 0.15 0.67 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T03
T03
 8 2
Front 2
NMT-TY0552
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		57.3 0.84 2.9973 -1.5210 0 30.49 280.3 0.02 150.0 2.351 0.57 0.55 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 30.5
T03
T03
 9 2
Front 2
NMT-TY0565
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 281.3 · logP -0.26 · TPSA 144.0
 		56.9 0.84 2.6935 -1.5275 0 20.30 281.3 -0.26 144.0 2.509 0.57 0.55 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 20.3
T03
T03
 10 2
Front 2
Z25076860
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 346.8 · logP 0.38 · TPSA 115.6
 		56.5 0.67 2.8682 -1.1402 0 21.43 346.8 0.38 115.6 2.674 0.70 0.68 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 21.4
T03
T03
 11 2
Front 2
OHD_Leishmania_376
well-buried hydrophobics, native-like contacts
MW 349.4 · logP 2.66 · TPSA 106.8
 		52.7 0.58 3.6999 -0.9964 0 14.36 349.4 2.66 106.8 3.285 0.41 0.75 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 14.4
T03
T03
 12 2
Front 2
NMT-TY0406
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 327.4 · logP 0.87 · TPSA 144.2
 		49.6 0.75 3.6983 -1.4266 1 28.16 327.4 0.87 144.2 2.570 0.45 0.55 0 0 0.37 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 28.2
T03
T03
 13 2
Front 2
KB_chagas_164
well-buried hydrophobics, reasonable synthesis profile
MW 337.4 · logP 2.44 · TPSA 106.8
 		49.1 0.68 2.5672 -1.0957 1 15.91 337.4 2.44 106.8 2.764 0.41 0.56 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 15.9
T03
T03
 14 2
Front 2
MK153
well-buried hydrophobics, native-like contacts
MW 409.5 · logP 4.74 · TPSA 96.0
 		48.7 0.66 3.5482 -1.0994 0 16.46 409.5 4.74 96.0 3.552 0.23 0.66 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 16.5
T03
T03
 15 2
Front 2
TC392
well-buried hydrophobics
MW 428.5 · logP 4.30 · TPSA 108.8
 		46.9 0.66 2.9460 -0.9926 1 12.10 428.5 4.30 108.8 3.823 0.30 0.59 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.1
T03
T03
 16 2
Front 2
OSA_Lib_301
well-buried hydrophobics
MW 412.6 · logP 3.60 · TPSA 42.5
 		46.0 0.60 2.9931 -0.8735 0 15.12 412.6 3.60 42.5 4.885 0.38 0.59 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 15.1
T03
T03
 17 2
Front 2
TC541
Hydrophobic burial looks adequate: 12% exposed (3/26 atoms). No penalty flagged.
MW 439.8 · logP 6.86 · TPSA 20.3
 		37.1 0.60 1.4986 -0.6867 3 29.00 439.8 6.86 20.3 3.715 0.03 0.31 0 0 0.40 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
3 protein contact clashes; high strain Δ 29.0
T03
T03
 18 3
Front 3
NMT-TY0371
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 296.3 · logP -0.68 · TPSA 170.0
 		56.1 0.75 3.1894 -1.4023 0 22.49 296.3 -0.68 170.0 2.520 0.66 0.55 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 22.5
T03
T03
 19 3
Front 3
NMT-TY0409
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 313.4 · logP 0.81 · TPSA 147.1
 		53.2 0.81 3.0678 -1.4959 0 29.09 313.4 0.81 147.1 2.765 0.45 0.55 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 29.1
T03
T03
 20 3
Front 3
MK178
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 383.5 · logP 1.19 · TPSA 96.2
 		52.3 0.55 3.8345 -0.9377 1 15.88 383.5 1.19 96.2 2.535 0.61 0.71 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 15.9
T03
T03
 21 3
Front 3
NMT-TY0772
well-buried hydrophobics, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		51.9 0.71 3.1171 -1.3057 0 25.94 280.3 0.02 150.0 2.327 0.57 0.39 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 25.9
T03
T03
 22 3
Front 3
KB_Leish_36
well-buried hydrophobics, native-like contacts
MW 350.5 · logP 2.08 · TPSA 108.1
 		51.7 0.64 3.1059 -1.0386 0 26.51 350.5 2.08 108.1 3.977 0.41 0.75 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 26.5
T03
T03
 23 3
Front 3
MK156
well-buried hydrophobics, reasonable synthesis profile
MW 367.4 · logP 2.95 · TPSA 109.9
 		49.6 0.58 3.9427 -1.0800 0 19.42 367.4 2.95 109.9 2.329 0.41 0.58 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 19.4
T03
T03
 24 3
Front 3
MK29
native-like contacts, reasonable synthesis profile
MW 342.4 · logP 4.31 · TPSA 69.9
 		49.4 0.62 3.7211 -1.1475 2 12.31 342.4 4.31 69.9 2.737 0.59 0.68 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 12.3
T03
T03
 25 3
Front 3
KB_HAT_86
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 420.5 · logP 3.12 · TPSA 126.1
 		48.3 0.60 2.8053 -0.8731 1 13.01 420.5 3.12 126.1 3.140 0.34 0.74 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 13.0
T03
T03
 26 3
Front 3
NMT-TY0624
well-buried hydrophobics, reasonable synthesis profile
MW 395.5 · logP 2.16 · TPSA 144.0
 		44.9 0.56 4.0483 -1.0487 0 22.10 395.5 2.16 144.0 2.694 0.25 0.64 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 22.1
T03
T03
 27 3
Front 3
OHD_TB2022_20
reasonable synthesis profile
MW 399.5 · logP 2.84 · TPSA 123.9
 		43.3 0.51 4.4157 -0.9294 2 11.13 399.5 2.84 123.9 2.489 0.37 0.62 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 6 protein contact clashes
T03
T03
 28 3
Front 3
OSA_Lib_67
well-buried hydrophobics
MW 485.3 · logP 6.13 · TPSA 19.9
 		39.4 0.54 3.0765 -0.7992 0 15.04 485.3 6.13 19.9 4.774 0.00 0.54 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.0
T03
T03
 29 4
Front 4
OHD_Leishmania_131
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 392.5 · logP 1.85 · TPSA 127.1
 		53.5 0.54 3.3634 -0.8895 0 20.71 392.5 1.85 127.1 2.529 0.52 0.83 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; high strain Δ 20.7
T03
T03
 30 4
Front 4
NMT-TY0581
well-buried hydrophobics, reasonable synthesis profile
MW 297.3 · logP -0.56 · TPSA 164.2
 		52.1 0.65 4.2067 -1.3580 0 26.62 297.3 -0.56 164.2 2.625 0.62 0.55 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 26.6
T03
T03
 31 4
Front 4
OHD_TB2022_44
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 334.2 · logP 3.71 · TPSA 89.8
 		51.4 0.72 2.3017 -1.1751 1 16.95 334.2 3.71 89.8 2.137 0.41 0.68 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 17.0
T03
T03
 32 4
Front 4
Z126938578
well-buried hydrophobics, reasonable synthesis profile
MW 365.4 · logP 2.54 · TPSA 76.6
 		49.0 0.49 4.6322 -0.9842 0 17.42 365.4 2.54 76.6 2.212 0.41 0.65 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 17.4
T03
T03
 33 4
Front 4
Z27811123
well-buried hydrophobics, reasonable synthesis profile
MW 464.0 · logP 3.60 · TPSA 79.0
 		46.6 0.54 3.6767 -0.8827 0 25.72 464.0 3.60 79.0 2.120 0.29 0.55 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.7
T03
T03
 34 4
Front 4
OSA_Lib_66
well-buried hydrophobics
MW 488.5 · logP 2.60 · TPSA 52.0
 		44.8 0.53 3.3921 -0.7866 0 26.42 488.5 2.60 52.0 5.752 0.44 0.55 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 26.4
T03
T03
 35 4
Front 4
MK217
well-buried hydrophobics
MW 426.5 · logP 4.61 · TPSA 95.7
 		43.2 0.59 3.8723 -1.0289 1 12.86 426.5 4.61 95.7 3.566 0.23 0.57 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 12.9
T03
T03
 36 4
Front 4
KB_Leish_182
well-buried hydrophobics, reasonable synthesis profile
MW 381.4 · logP 3.68 · TPSA 94.5
 		42.8 0.40 5.3012 -0.8974 1 14.43 381.4 3.68 94.5 2.488 0.41 0.55 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 14.4
T03
T03
 37 4
Front 4
OSA_Lib_302
well-buried hydrophobics
MW 398.6 · logP 3.42 · TPSA 29.4
 		41.9 0.49 3.8183 -0.8235 1 16.15 398.6 3.42 29.4 4.929 0.44 0.47 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 16.1
T03
T03
 38 4
Front 4
OHD_Leishmania_136
native-like contacts, reasonable synthesis profile
MW 400.5 · logP 2.26 · TPSA 125.2
 		41.5 0.49 4.8716 -0.9770 2 14.21 400.5 2.26 125.2 3.152 0.34 0.68 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.2
T03
T03
 39 4
Front 4
KB_HAT_38
native-like contacts, reasonable synthesis profile
MW 411.5 · logP 4.43 · TPSA 76.4
 		39.4 0.50 3.6449 -0.8238 2 13.22 411.5 4.43 76.4 2.061 0.15 0.67 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 13.2
T03
T03
 40 4
Front 4
OSA_Lib_61
well-buried hydrophobics
MW 499.3 · logP 6.52 · TPSA 19.9
 		36.5 0.42 4.5263 -0.7994 0 16.56 499.3 6.52 19.9 4.753 0.00 0.59 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 16.6
T03
T03
 41 5
Front 5
OHD_TB2022_45
native-like contacts, reasonable synthesis profile
MW 324.4 · logP 1.15 · TPSA 117.4
 		50.3 0.66 3.0505 -1.1501 2 19.66 324.4 1.15 117.4 2.769 0.61 0.73 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 19.7
T03
T03
 42 5
Front 5
Z30858102
well-buried hydrophobics, reasonable synthesis profile
MW 394.9 · logP 3.17 · TPSA 89.3
 		50.0 0.64 2.9677 -1.1063 0 16.57 394.9 3.17 89.3 2.018 0.41 0.49 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 16.6
T03
T03
 43 5
Front 5
OHD_Leishmania_407
well-buried hydrophobics
MW 364.2 · logP 3.09 · TPSA 106.8
 		48.1 0.70 2.9583 -1.2035 1 23.30 364.2 3.09 106.8 3.347 0.41 0.57 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 23.3
T03
T03
 44 5
Front 5
Z108563960
well-buried hydrophobics, reasonable synthesis profile
MW 377.4 · logP 3.39 · TPSA 91.9
 		48.0 0.51 3.7139 -0.9098 0 23.79 377.4 3.39 91.9 2.005 0.41 0.60 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 23.8
T03
T03
 45 5
Front 5
Z30884280
well-buried hydrophobics, reasonable synthesis profile
MW 400.9 · logP 3.80 · TPSA 52.2
 		47.8 0.58 3.3139 -0.9363 1 26.67 400.9 3.80 52.2 2.181 0.44 0.62 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 26.7
T03
T03
 46 5
Front 5
OHD_TB2022_22
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 417.5 · logP 3.02 · TPSA 125.3
 		46.7 0.51 4.0729 -0.8881 1 16.79 417.5 3.02 125.3 2.418 0.34 0.79 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 16.8
T03
T03
 47 5
Front 5
OSA_Lib_316
well-buried hydrophobics
MW 427.6 · logP 2.76 · TPSA 44.1
 		43.9 0.57 3.4724 -0.9142 1 19.55 427.6 2.76 44.1 5.217 0.44 0.59 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 19.5
T03
T03
 48 5
Front 5
OSA_Lib_239
well-buried hydrophobics
MW 405.6 · logP 2.24 · TPSA 24.3
 		42.3 0.51 3.8211 -0.8581 1 24.63 405.6 2.24 24.3 5.286 0.44 0.58 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 24.6
T03
T03
 49 5
Front 5
OSA_Lib_303
well-buried hydrophobics
MW 398.6 · logP 3.42 · TPSA 29.4
 		41.4 0.47 3.8722 -0.8151 1 14.20 398.6 3.42 29.4 4.902 0.44 0.49 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 14.2
T03
T03
 50 5
Front 5
OHD_Babesia_62
reasonable synthesis profile
MW 360.8 · logP 2.50 · TPSA 109.6
 		41.2 0.54 5.0267 -1.1570 2 26.04 360.8 2.50 109.6 3.216 0.41 0.54 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 26.0
T04
T04
 1 1
Front 1 (non-dominated)
ulfkktlib_1716
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 171.2 · logP 1.73 · TPSA 51.8
 		58.9 0.77 2.1852 -1.9385 0 4.28 171.2 1.73 51.8 1.759 0.59 0.55 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T04
T04
 2 1
Front 1 (non-dominated)
TC345
strong docking, well-buried hydrophobics, clean safety profile
MW 222.2 · logP -0.19 · TPSA 107.0
 		58.2 0.90 0.6406 -1.9285 1 9.23 222.2 -0.19 107.0 3.167 0.76 0.53 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T04
T04
 3 1
Front 1 (non-dominated)
Z29885101
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 207.2 · logP 0.96 · TPSA 47.6
 		58.2 0.79 0.9593 -1.6489 0 5.53 207.2 0.96 47.6 2.426 0.67 0.39 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T04
T04
 4 1
Front 1 (non-dominated)
Z27167190
well-buried hydrophobics, reasonable synthesis profile
MW 298.4 · logP 3.73 · TPSA 74.2
 		55.8 0.70 1.9509 -1.2942 0 13.31 298.4 3.73 74.2 2.692 0.55 0.54 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 13.3
T04
T04
 5 1
Front 1 (non-dominated)
Z1083211952
well-buried hydrophobics, reasonable synthesis profile
MW 258.7 · logP 4.17 · TPSA 33.4
 		53.2 0.65 1.5326 -1.2294 0 5.10 258.7 4.17 33.4 2.365 0.55 0.41 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T04
T04
 6 1
Front 1 (non-dominated)
Z790344744
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 220.3 · logP 2.42 · TPSA 45.8
 		53.0 0.80 0.3188 -1.5365 1 6.28 220.3 2.42 45.8 2.596 0.59 0.47 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes
T04
T04
 7 1
Front 1 (non-dominated)
Z266758736
well-buried hydrophobics, reasonable synthesis profile
MW 322.4 · logP 2.61 · TPSA 83.1
 		47.2 0.50 3.5582 -0.9557 0 14.33 322.4 2.61 83.1 3.145 0.41 0.50 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; very favorable intra outlier; moderate strain Δ 14.3
T04
T04
 8 2
Front 2
Z361880710
well-buried hydrophobics, reasonable synthesis profile
MW 198.3 · logP 2.32 · TPSA 38.9
 		55.6 0.73 1.0529 -1.5250 0 4.40 198.3 2.32 38.9 2.180 0.59 0.47 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T04
T04
 9 2
Front 2
NMT-TY0180
well-buried hydrophobics, clean safety profile
MW 276.3 · logP -0.21 · TPSA 110.9
 		54.7 0.57 3.4992 -1.3011 0 19.59 276.3 -0.21 110.9 3.868 0.76 0.59 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 19.6
T04
T04
 10 2
Front 2
Z55176258
well-buried hydrophobics, reasonable synthesis profile
MW 240.3 · logP 3.91 · TPSA 24.9
 		53.8 0.69 1.3670 -1.3749 0 8.63 240.3 3.91 24.9 1.616 0.55 0.37 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T04
T04
 11 2
Front 2
ulfkktlib_3115
well-buried hydrophobics, clean safety profile
MW 232.3 · logP -0.99 · TPSA 107.7
 		51.7 0.74 2.4391 -1.7656 1 26.80 232.3 -0.99 107.7 3.425 0.81 0.65 0 0 0.31 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 26.8
T04
T04
 12 2
Front 2
Z31216107
well-buried hydrophobics, reasonable synthesis profile
MW 235.3 · logP 3.24 · TPSA 37.8
 		51.1 0.60 1.9397 -1.2191 0 8.49 235.3 3.24 37.8 1.836 0.55 0.37 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T04
T04
 13 3
Front 3
Z18450996
well-buried hydrophobics, reasonable synthesis profile
MW 265.3 · logP 1.81 · TPSA 68.5
 		58.8 0.62 1.3874 -1.2051 0 17.39 265.3 1.81 68.5 2.002 0.59 0.47 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 1 clash; 6 protein contact clashes; moderate strain Δ 17.4
T04
T04
 14 3
Front 3
Z49925716
well-buried hydrophobics, reasonable synthesis profile
MW 281.1 · logP 3.62 · TPSA 50.2
 		51.2 0.61 1.8781 -1.2310 0 9.89 281.1 3.62 50.2 2.354 0.59 0.37 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T04
T04
 15 3
Front 3
Z19654250
well-buried hydrophobics, reasonable synthesis profile
MW 321.5 · logP 3.79 · TPSA 54.9
 		50.5 0.69 1.3799 -1.3452 0 14.70 321.5 3.79 54.9 2.096 0.44 0.43 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 14.7
T04
T04
 16 3
Front 3
Z1069312128
well-buried hydrophobics, reasonable synthesis profile
MW 190.2 · logP 1.03 · TPSA 62.0
 		50.1 0.63 2.0156 -1.4554 1 6.67 190.2 1.03 62.0 2.479 0.67 0.50 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes
T04
T04
 17 3
Front 3
Z45884652
well-buried hydrophobics, reasonable synthesis profile
MW 314.4 · logP 2.49 · TPSA 42.5
 		48.6 0.69 1.5717 -1.3458 0 7.41 314.4 2.49 42.5 2.456 0.41 0.43 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T04
T04
 18 3
Front 3
Z85501289
well-buried hydrophobics, reasonable synthesis profile
MW 325.4 · logP 2.59 · TPSA 71.1
 		44.9 0.46 3.4529 -1.0784 0 7.33 325.4 2.59 71.1 1.767 0.44 0.36 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes
T04
T04
 19 4
Front 4
ulfkktlib_1146
well-buried hydrophobics, reasonable synthesis profile
MW 238.3 · logP 1.54 · TPSA 73.3
 		53.6 0.69 1.9414 -1.5429 0 15.79 238.3 1.54 73.3 2.323 0.58 0.55 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 15.8
T04
T04
 20 4
Front 4
Z25108145
well-buried hydrophobics, reasonable synthesis profile
MW 299.8 · logP 3.23 · TPSA 54.9
 		52.5 0.68 1.7746 -1.4208 0 18.27 299.8 3.23 54.9 2.189 0.59 0.45 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 18.3
T04
T04
 21 4
Front 4
ulfkktlib_1070
well-buried hydrophobics, reasonable synthesis profile
MW 310.2 · logP 1.89 · TPSA 58.4
 		50.1 0.62 1.8683 -1.2563 0 12.36 310.2 1.89 58.4 2.766 0.59 0.35 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 12.4
T04
T04
 22 4
Front 4
Z30199727
well-buried hydrophobics, reasonable synthesis profile
MW 268.3 · logP 3.48 · TPSA 42.0
 		49.1 0.53 2.6821 -1.1891 0 8.06 268.3 3.48 42.0 1.597 0.55 0.37 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T04
T04
 23 4
Front 4
Z31122017
well-buried hydrophobics, reasonable synthesis profile
MW 299.4 · logP 2.94 · TPSA 56.3
 		48.7 0.53 3.3295 -1.3232 0 8.44 299.4 2.94 56.3 2.837 0.55 0.47 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T04
T04
 24 4
Front 4
Z56040674
well-buried hydrophobics, reasonable synthesis profile
MW 240.3 · logP 2.24 · TPSA 55.1
 		48.2 0.62 1.6967 -1.2912 0 9.18 240.3 2.24 55.1 1.488 0.52 0.36 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T04
T04
 25 4
Front 4
Z86240607
well-buried hydrophobics, reasonable synthesis profile
MW 258.3 · logP 3.00 · TPSA 42.7
 		47.9 0.66 1.4984 -1.3054 1 10.22 258.3 3.00 42.7 2.162 0.55 0.43 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T04
T04
 26 5
Front 5
ulfkktlib_1020
well-buried hydrophobics, reasonable synthesis profile
MW 245.3 · logP 1.10 · TPSA 67.2
 		55.2 0.61 1.6005 -1.2057 0 11.12 245.3 1.10 67.2 2.151 0.67 0.62 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T04
T04
 27 5
Front 5
Z30857856
well-buried hydrophobics, reasonable synthesis profile
MW 324.4 · logP 1.30 · TPSA 89.3
 		52.0 0.67 0.9006 -1.1459 0 21.64 324.4 1.30 89.3 1.933 0.61 0.43 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; high strain Δ 21.6
T04
T04
 28 5
Front 5
Z49719002
well-buried hydrophobics, reasonable synthesis profile
MW 280.7 · logP 1.69 · TPSA 110.9
 		51.2 0.61 3.5682 -1.5944 0 16.03 280.7 1.69 110.9 2.708 0.55 0.53 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; moderate strain Δ 16.0
T04
T04
 29 5
Front 5
Z19047271
well-buried hydrophobics, reasonable synthesis profile
MW 321.5 · logP 4.25 · TPSA 47.0
 		48.3 0.61 0.9441 -1.0021 0 14.44 321.5 4.25 47.0 2.690 0.47 0.43 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; moderate strain Δ 14.4
T04
T04
 30 5
Front 5
Z21485324
well-buried hydrophobics, reasonable synthesis profile
MW 294.3 · logP 3.30 · TPSA 75.6
 		48.3 0.56 1.8991 -1.0767 0 10.55 294.3 3.30 75.6 2.240 0.52 0.41 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T04
T04
 31 5
Front 5
Z56757587
well-buried hydrophobics, reasonable synthesis profile
MW 318.1 · logP 4.52 · TPSA 61.6
 		46.6 0.52 2.8623 -1.1850 0 10.27 318.1 4.52 61.6 2.376 0.40 0.50 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes
T04
T04
 32 5
Front 5
Z29325821
well-buried hydrophobics, reasonable synthesis profile
MW 317.4 · logP 4.02 · TPSA 54.9
 		45.0 0.69 0.9375 -1.2452 1 17.05 317.4 4.02 54.9 2.204 0.44 0.43 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; moderate strain Δ 17.1
T04
T04
 33 6
Front 6
ulfkktlib_3620
well-buried hydrophobics, clean safety profile
MW 240.7 · logP -0.29 · TPSA 86.1
 		50.8 0.65 2.4711 -1.5630 0 24.45 240.7 -0.29 86.1 4.429 0.76 0.39 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 24.4
T04
T04
 34 6
Front 6
ulfkktlib_1142
well-buried hydrophobics, reasonable synthesis profile
MW 223.2 · logP 1.96 · TPSA 47.3
 		49.2 0.60 3.1269 -1.5542 0 15.79 223.2 1.96 47.3 2.222 0.55 0.41 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; moderate strain Δ 15.8
T04
T04
 35 6
Front 6
Z45956756
well-buried hydrophobics, reasonable synthesis profile
MW 263.3 · logP 3.82 · TPSA 53.4
 		49.2 0.59 1.6242 -1.1858 0 9.43 263.3 3.82 53.4 2.238 0.55 0.41 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes
T04
T04
 36 6
Front 6
OHD_Babesia_38
well-buried hydrophobics, reasonable synthesis profile
MW 273.7 · logP 3.53 · TPSA 60.9
 		48.5 0.60 2.4370 -1.3395 0 20.50 273.7 3.53 60.9 2.073 0.55 0.37 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 20.5
T04
T04
 37 6
Front 6
TC357
well-buried hydrophobics, reasonable synthesis profile
MW 264.3 · logP 0.61 · TPSA 85.0
 		46.4 0.60 2.8243 -1.4921 1 14.86 264.3 0.61 85.0 2.772 0.61 0.53 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 14.9
T04
T04
 38 6
Front 6
Z21488718
well-buried hydrophobics, reasonable synthesis profile
MW 294.3 · logP 3.30 · TPSA 75.6
 		46.3 0.44 3.5067 -1.1173 0 7.27 294.3 3.30 75.6 2.188 0.52 0.47 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes
T04
T04
 39 6
Front 6
Z56776366
well-buried hydrophobics, reasonable synthesis profile
MW 304.8 · logP 4.52 · TPSA 37.9
 		44.3 0.50 2.9061 -1.1507 0 11.40 304.8 4.52 37.9 1.909 0.37 0.41 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T04
T04
 40 7
Front 7
Z56786752
well-buried hydrophobics, clean safety profile
MW 269.2 · logP -1.00 · TPSA 119.3
 		55.1 0.55 2.4463 -1.1862 0 15.65 269.2 -1.00 119.3 3.794 0.90 0.62 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 15.7
T04
T04
 41 7
Front 7
ulfkktlib_3501
well-buried hydrophobics, reasonable synthesis profile
MW 232.7 · logP 2.58 · TPSA 50.2
 		51.1 0.62 3.6926 -1.7536 0 25.17 232.7 2.58 50.2 2.124 0.59 0.56 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 25.2
T04
T04
 42 7
Front 7
KB_Leish_102
well-buried hydrophobics, reasonable synthesis profile
MW 309.4 · logP 2.98 · TPSA 49.7
 		47.4 0.60 1.6225 -1.1087 0 15.11 309.4 2.98 49.7 2.941 0.44 0.50 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; moderate strain Δ 15.1
T04
T04
 43 7
Front 7
ulfkktlib_1318
well-buried hydrophobics, reasonable synthesis profile
MW 307.4 · logP 2.55 · TPSA 67.2
 		46.0 0.46 2.9867 -0.9998 0 14.45 307.4 2.55 67.2 2.031 0.44 0.60 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 14.4
T04
T04
 44 7
Front 7
Z51800409
well-buried hydrophobics, reasonable synthesis profile
MW 312.4 · logP 2.65 · TPSA 71.2
 		45.8 0.50 2.2549 -0.9754 0 13.30 312.4 2.65 71.2 2.228 0.47 0.47 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 13.3
T04
T04
 45 7
Front 7
Z115639322
well-buried hydrophobics, reasonable synthesis profile
MW 324.8 · logP 3.75 · TPSA 59.1
 		44.5 0.46 3.1810 -1.0827 0 15.99 324.8 3.75 59.1 2.121 0.44 0.48 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 16.0
T04
T04
 46 7
Front 7
Z30200182
well-buried hydrophobics, reasonable synthesis profile
MW 312.4 · logP 3.07 · TPSA 60.5
 		43.8 0.44 3.9852 -1.1813 0 9.65 312.4 3.07 60.5 2.483 0.44 0.43 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes
T04
T04
 47 7
Front 7
KB_chagas_77
reasonable synthesis profile
MW 343.8 · logP 3.14 · TPSA 56.1
 		36.5 0.49 2.1644 -0.8998 2 15.17 343.8 3.14 56.1 2.463 0.44 0.50 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 15.2
T04
T04
 48 8
Front 8
ulfkktlib_350
well-buried hydrophobics
MW 210.3 · logP 0.40 · TPSA 60.3
 		56.4 0.59 1.9496 -1.3308 0 27.87 210.3 0.40 60.3 4.246 0.71 0.53 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 27.9
T04
T04
 49 8
Front 8
Z25107406
well-buried hydrophobics, reasonable synthesis profile
MW 327.4 · logP 0.36 · TPSA 123.7
 		47.7 0.57 2.9271 -1.3408 1 18.00 327.4 0.36 123.7 2.702 0.70 0.56 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 8 protein contact clashes; moderate strain Δ 18.0
T04
T04
 50 8
Front 8
Z56841578
well-buried hydrophobics, reasonable synthesis profile
MW 331.5 · logP 1.86 · TPSA 55.4
 		47.6 0.53 2.5214 -1.1403 0 16.70 331.5 1.86 55.4 2.910 0.59 0.47 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; moderate strain Δ 16.7
T06
T06
 1 1
Front 1 (non-dominated)
OHD_TC1_179
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 262.2 · logP 2.55 · TPSA 50.4
 		57.1 0.81 1.8198 -1.4887 0 7.79 262.2 2.55 50.4 2.275 0.52 0.52 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T06
T06
 2 1
Front 1 (non-dominated)
Z2737721067
native-like contacts, reasonable synthesis profile
MW 282.3 · logP 3.59 · TPSA 78.4
 		46.9 0.57 3.3582 -1.0631 1 14.54 282.3 3.59 78.4 2.360 0.52 0.75 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 14.5
T06
T06
 3 2
Front 2
Z275128596
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 253.3 · logP 0.83 · TPSA 129.6
 		59.4 0.73 2.8621 -1.4445 0 6.32 253.3 0.83 129.6 2.356 0.58 0.69 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes
T06
T06
 4 3
Front 3
OHD_MV-12
well-buried hydrophobics, native-like contacts
MW 285.2 · logP 1.17 · TPSA 67.5
 		61.0 0.72 1.6798 -1.2753 0 7.06 285.2 1.17 67.5 3.787 0.67 0.87 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T06
T06
 5 3
Front 3
NMT-TY0113
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 245.3 · logP 1.67 · TPSA 60.9
 		59.0 0.70 2.2302 -1.3400 0 6.20 245.3 1.67 60.9 3.183 0.61 0.78 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T06
T06
 6 3
Front 3
Z56347248
well-buried hydrophobics, clean safety profile, reasonable synthesis profile
MW 297.7 · logP -0.35 · TPSA 118.4
 		57.0 0.73 1.8513 -1.3505 0 28.54 297.7 -0.35 118.4 3.212 0.76 0.54 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 28.5
T06
T06
 7 4
Front 4
Z48852768
well-buried hydrophobics
MW 283.4 · logP 3.87 · TPSA 43.9
 		55.6 0.71 0.2637 -1.0468 0 7.12 283.4 3.87 43.9 3.282 0.55 0.58 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 1 protein contact clash
T06
T06
 8 4
Front 4
ulfkktlib_3177
well-buried hydrophobics, reasonable synthesis profile
MW 261.3 · logP 2.16 · TPSA 59.4
 		54.2 0.63 2.5048 -1.2307 0 13.36 261.3 2.16 59.4 3.090 0.55 0.63 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 13.4
T06
T06
 9 4
Front 4
Z1537384907
reasonable synthesis profile
MW 344.4 · logP 4.36 · TPSA 59.1
 		28.7 0.47 2.9802 -0.9103 2 7.74 344.4 4.36 59.1 2.458 0.44 0.47 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T06
T06
 10 5
Front 5
NMT-TY0565
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 281.3 · logP -0.26 · TPSA 144.0
 		54.1 0.70 1.6673 -1.2400 0 21.92 281.3 -0.26 144.0 2.509 0.57 0.67 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; high strain Δ 21.9
T06
T06
 11 5
Front 5
CKP-22
well-buried hydrophobics, reasonable synthesis profile
MW 259.3 · logP 3.66 · TPSA 19.1
 		50.5 0.54 3.4037 -1.1712 0 8.67 259.3 3.66 19.1 2.842 0.55 0.53 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T06
T06
 12 5
Front 5
NMT-TY0353
well-buried hydrophobics, reasonable synthesis profile
MW 331.2 · logP 3.05 · TPSA 72.2
 		49.2 0.67 1.5319 -1.1344 0 11.10 331.2 3.05 72.2 1.929 0.41 0.41 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T06
T06
 13 5
Front 5
OHD_Leishmania_466
well-buried hydrophobics
MW 319.4 · logP 2.43 · TPSA 46.0
 		42.3 0.41 3.8750 -0.9664 0 7.77 319.4 2.43 46.0 4.228 0.44 0.44 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes
T06
T06
 14 6
Front 6
Z87001357
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 251.7 · logP 1.53 · TPSA 80.0
 		57.9 0.65 3.2298 -1.3827 0 20.79 251.7 1.53 80.0 2.566 0.61 0.83 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 20.8
T06
T06
 15 6
Front 6
Z45690049
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 291.3 · logP 2.50 · TPSA 74.8
 		54.6 0.63 2.2712 -1.1764 0 16.42 291.3 2.50 74.8 2.276 0.55 0.65 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 16.4
T06
T06
 16 6
Front 6
NMT-TY0368
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 282.3 · logP -0.14 · TPSA 138.2
 		52.4 0.57 2.2540 -1.1033 0 9.15 282.3 -0.14 138.2 2.537 0.63 0.67 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T06
T06
 17 6
Front 6
NMT-TY0348
well-buried hydrophobics, reasonable synthesis profile
MW 297.2 · logP 2.65 · TPSA 72.2
 		51.3 0.69 1.3861 -1.2562 0 19.66 297.2 2.65 72.2 2.132 0.52 0.53 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; moderate strain Δ 19.7
T06
T06
 18 6
Front 6
NMT-TY0412
well-buried hydrophobics, reasonable synthesis profile
MW 278.3 · logP 2.08 · TPSA 81.4
 		50.4 0.57 2.5818 -1.1428 0 14.53 278.3 2.08 81.4 1.598 0.49 0.63 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 14.5
T06
T06
 19 6
Front 6
CKP-36
well-buried hydrophobics, reasonable synthesis profile
MW 260.3 · logP 3.05 · TPSA 32.0
 		49.9 0.52 3.1857 -1.1199 0 8.54 260.3 3.05 32.0 3.036 0.55 0.53 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T06
T06
 20 6
Front 6
Z31121995
well-buried hydrophobics, reasonable synthesis profile
MW 327.4 · logP 3.56 · TPSA 56.3
 		48.1 0.56 2.4593 -1.0408 0 10.18 327.4 3.56 56.3 2.856 0.44 0.47 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T06
T06
 21 6
Front 6
Z31223999
reasonable synthesis profile
MW 329.5 · logP 5.03 · TPSA 37.8
 		38.8 0.64 1.8894 -1.1040 1 12.75 329.5 5.03 37.8 2.325 0.25 0.47 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 12.8
T06
T06
 22 7
Front 7
Z57932547
well-buried hydrophobics, native-like contacts, clean safety profile
MW 218.3 · logP -0.74 · TPSA 79.2
 		59.6 0.65 3.3474 -1.4041 0 22.67 218.3 -0.74 79.2 3.306 0.81 0.77 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 22.7
T06
T06
 23 7
Front 7
NMT-TY0823
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		58.7 0.65 2.2648 -1.2150 0 28.72 280.3 0.02 150.0 2.259 0.63 0.93 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 28.7
T06
T06
 24 7
Front 7
OHD_Leishmania_93
well-buried hydrophobics, clean safety profile
MW 288.3 · logP -0.67 · TPSA 63.4
 		54.3 0.55 1.8113 -0.9571 0 11.93 288.3 -0.67 63.4 5.289 0.84 0.63 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T06
T06
 25 7
Front 7
NMT-TY0411
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 313.4 · logP 0.81 · TPSA 147.1
 		50.4 0.61 2.8686 -1.2184 0 17.61 313.4 0.81 147.1 2.829 0.45 0.73 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 17.6
T06
T06
 26 7
Front 7
Z89313660
well-buried hydrophobics, reasonable synthesis profile
MW 351.8 · logP 1.45 · TPSA 78.8
 		49.5 0.48 4.0964 -1.0503 0 19.54 351.8 1.45 78.8 2.783 0.64 0.44 0 0 0.89 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 19.5
T06
T06
 27 7
Front 7
OHD_DCM_15
well-buried hydrophobics
MW 295.4 · logP 1.75 · TPSA 37.6
 		40.2 0.26 4.3630 -0.8083 0 9.13 295.4 1.75 37.6 5.569 0.61 0.49 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T06
T06
 28 7
Front 7
OHD_TC1_72
Hydrophobic burial looks adequate: 6% exposed (1/17 atoms). No penalty flagged.
MW 385.7 · logP 2.40 · TPSA 46.4
 		40.0 0.61 2.3062 -1.0974 1 15.53 385.7 2.40 46.4 4.217 0.47 0.50 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 15.5
T06
T06
 29 7
Front 7
Z25403962
reasonable synthesis profile
MW 324.4 · logP 4.45 · TPSA 61.6
 		38.0 0.51 3.1902 -1.0198 1 16.84 324.4 4.45 61.6 2.028 0.37 0.50 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 16.8
T06
T06
 30 8
Front 8
Z2235799010
well-buried hydrophobics, native-like contacts
MW 241.3 · logP 1.56 · TPSA 63.7
 		53.6 0.64 1.8394 -1.1560 0 23.42 241.3 1.56 63.7 3.584 0.58 0.67 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 23.4
T06
T06
 31 8
Front 8
NMT-TY0409
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 313.4 · logP 0.81 · TPSA 147.1
 		49.1 0.59 2.4431 -1.1543 0 16.41 313.4 0.81 147.1 2.765 0.45 0.69 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 16.4
T06
T06
 32 8
Front 8
Z48851593
well-buried hydrophobics
MW 315.4 · logP 3.72 · TPSA 53.2
 		48.6 0.59 1.3338 -0.9921 0 12.67 315.4 3.72 53.2 3.688 0.44 0.57 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; moderate strain Δ 12.7
T06
T06
 33 8
Front 8
Z56776366
well-buried hydrophobics, reasonable synthesis profile
MW 304.8 · logP 4.52 · TPSA 37.9
 		48.6 0.53 2.9039 -1.0997 0 15.19 304.8 4.52 37.9 1.909 0.37 0.64 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 15.2
T06
T06
 34 8
Front 8
OHD_Leishmania_416
well-buried hydrophobics, reasonable synthesis profile
MW 272.3 · logP 4.17 · TPSA 37.3
 		45.8 0.33 4.8616 -1.0022 0 10.06 272.3 4.17 37.3 2.223 0.55 0.58 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes
T06
T06
 35 8
Front 8
TC551
native-like contacts
MW 352.4 · logP 0.38 · TPSA 139.9
 		45.1 0.58 2.1865 -1.0186 1 11.91 352.4 0.38 139.9 3.526 0.66 0.65 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T06
T06
 36 8
Front 8
Z363947306
well-buried hydrophobics, reasonable synthesis profile
MW 353.8 · logP 4.22 · TPSA 59.2
 		44.7 0.53 2.5128 -0.9679 0 10.79 353.8 4.22 59.2 2.569 0.25 0.50 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T06
T06
 37 8
Front 8
Z2315576259
Hydrophobic burial looks adequate: 10% exposed (2/21 atoms). No penalty flagged.
MW 292.4 · logP 3.46 · TPSA 4.4
 		33.6 0.64 0.4899 -0.9830 2 10.88 292.4 3.46 4.4 3.865 0.59 0.50 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes
T06
T06
 38 8
Front 8
ulfkktlib_1301
reasonable synthesis profile
MW 337.8 · logP 3.30 · TPSA 76.4
 		31.6 0.59 1.3382 -0.9499 2 13.03 337.8 3.30 76.4 2.338 0.44 0.50 0 0 0.90 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 13.0
T06
T06
 39 9
Front 9
OHD_MV-11
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 245.3 · logP 1.29 · TPSA 77.5
 		55.3 0.61 2.2170 -1.1778 0 21.47 245.3 1.29 77.5 3.163 0.64 0.79 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 21.5
T06
T06
 40 9
Front 9
Z1501480416
well-buried hydrophobics, clean safety profile, reasonable synthesis profile
MW 295.7 · logP 0.13 · TPSA 118.7
 		54.1 0.63 2.6641 -1.2927 0 28.71 295.7 0.13 118.7 3.175 0.76 0.53 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 28.7
T06
T06
 41 9
Front 9
NMT-TY0555
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 296.3 · logP -0.68 · TPSA 170.0
 		51.6 0.53 2.9125 -1.0945 0 22.25 296.3 -0.68 170.0 2.520 0.66 0.71 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 22.3
T06
T06
 42 9
Front 9
OHD_TC1_122
well-buried hydrophobics
MW 241.3 · logP 0.85 · TPSA 69.0
 		49.5 0.51 3.8830 -1.2477 0 16.90 241.3 0.85 69.0 4.636 0.64 0.64 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T06
T06
 43 9
Front 9
Z56786752
native-like contacts, clean safety profile
MW 269.2 · logP -1.00 · TPSA 119.3
 		49.4 0.57 2.3037 -1.0810 1 17.18 269.2 -1.00 119.3 3.794 0.90 0.75 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 17.2
T06
T06
 44 9
Front 9
OHD_TC2_69
native-like contacts, clean safety profile
MW 282.3 · logP -1.68 · TPSA 111.0
 		49.1 0.64 1.2774 -1.0596 1 27.98 282.3 -1.68 111.0 3.939 0.87 0.74 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; high strain Δ 28.0
T06
T06
 45 9
Front 9
ulfkktlib_3902
well-buried hydrophobics, native-like contacts
MW 259.4 · logP 1.01 · TPSA 66.3
 		48.5 0.55 2.9674 -1.1377 0 23.11 259.4 1.01 66.3 4.106 0.61 0.66 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 23.1
T06
T06
 46 9
Front 9
Z2940609369
well-buried hydrophobics, reasonable synthesis profile
MW 271.3 · logP 2.23 · TPSA 72.7
 		46.5 0.39 5.1640 -1.1849 0 10.73 271.3 2.23 72.7 2.818 0.55 0.58 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 13 protein contact clashes
T06
T06
 47 9
Front 9
KB_HAT_150
well-buried hydrophobics, reasonable synthesis profile
MW 329.8 · logP 3.78 · TPSA 58.6
 		44.6 0.45 3.4800 -1.0224 0 14.80 329.8 3.78 58.6 2.389 0.44 0.44 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 14.8
T06
T06
 48 9
Front 9
Z26190985
reasonable synthesis profile
MW 345.4 · logP 1.28 · TPSA 95.6
 		42.6 0.59 2.1231 -1.0081 1 22.81 345.4 1.28 95.6 2.502 0.64 0.43 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; high strain Δ 22.8
T06
T06
 49 9
Front 9
OHD_Leishmania_226
well-buried hydrophobics
MW 294.4 · logP 3.16 · TPSA 36.4
 		41.9 0.30 3.7195 -0.8052 0 12.31 294.4 3.16 36.4 4.484 0.59 0.50 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 12.3
T06
T06
 50 9
Front 9
Z30820498
reasonable synthesis profile
MW 330.4 · logP 2.88 · TPSA 81.4
 		36.9 0.50 2.6288 -0.9722 1 12.44 330.4 2.88 81.4 2.165 0.41 0.44 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 12.4
T07
T07
 1 1
Front 1 (non-dominated)
Z1255449978
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 183.2 · logP 0.35 · TPSA 72.7
 		63.3 0.92 0.0508 -2.5314 0 9.26 183.2 0.35 72.7 2.652 0.68 0.61 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes
T07
T07
 2 1
Front 1 (non-dominated)
Z57171806
strong docking, well-buried hydrophobics
MW 250.3 · logP 2.89 · TPSA 45.1
 		53.6 0.76 0.4648 -1.5677 0 10.41 250.3 2.89 45.1 3.288 0.49 0.56 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes
T07
T07
 3 1
Front 1 (non-dominated)
Z862180660
well-buried hydrophobics, reasonable synthesis profile
MW 244.3 · logP 3.13 · TPSA 47.3
 		53.6 0.65 2.2007 -1.7459 0 6.15 244.3 3.13 47.3 1.704 0.52 0.58 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T07
T07
 4 1
Front 1 (non-dominated)
OHD_Babesia_38
well-buried hydrophobics
MW 274.7 · logP 2.95 · TPSA 62.2
 		53.5 0.61 2.9670 -1.5379 0 17.36 274.7 2.95 62.2 3.299 0.55 0.58 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 17.4
T07
T07
 5 2
Front 2
TC287
strong docking, well-buried hydrophobics, clean safety profile
MW 235.3 · logP -0.33 · TPSA 98.8
 		60.8 0.83 -0.1464 -1.9073 0 16.74 235.3 -0.33 98.8 3.110 0.76 0.60 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; moderate strain Δ 16.7
T07
T07
 6 2
Front 2
Z275128596
well-buried hydrophobics, native-like contacts
MW 254.3 · logP 0.25 · TPSA 130.9
 		60.1 0.70 1.5168 -1.7096 0 8.25 254.3 0.25 130.9 3.362 0.70 0.76 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T07
T07
 7 2
Front 2
Z18484173
well-buried hydrophobics, reasonable synthesis profile
MW 324.4 · logP 1.63 · TPSA 98.5
 		57.6 0.56 2.6000 -1.4193 0 20.45 324.4 1.63 98.5 2.313 0.58 0.47 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 20.4
T07
T07
 8 2
Front 2
OHD_TB2022_42
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 295.3 · logP 2.41 · TPSA 99.1
 		57.0 0.71 1.3899 -1.6050 0 13.56 295.3 2.41 99.1 2.022 0.52 0.71 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 13.6
T07
T07
 9 2
Front 2
OHD_TB2022_44
strong docking, well-buried hydrophobics, native-like contacts
MW 335.2 · logP 3.13 · TPSA 91.1
 		55.1 0.76 1.1348 -1.7301 0 12.41 335.2 3.13 91.1 3.002 0.41 0.71 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 12.4
T07
T07
 10 2
Front 2
Z18451981
native-like contacts, reasonable synthesis profile
MW 364.5 · logP 3.62 · TPSA 73.8
 		53.5 0.61 1.4617 -1.3250 1 13.19 364.5 3.62 73.8 2.527 0.44 0.69 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
8 protein contact clashes; moderate strain Δ 13.2
T07
T07
 11 3
Front 3
Z1162463429
well-buried hydrophobics, clean safety profile
MW 242.2 · logP -1.51 · TPSA 104.5
 		60.5 0.71 1.2903 -1.7909 0 14.94 242.2 -1.51 104.5 3.376 0.90 0.60 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 14.9
T07
T07
 12 3
Front 3
Z56821608
well-buried hydrophobics, reasonable synthesis profile
MW 314.2 · logP 1.71 · TPSA 74.1
 		57.4 0.70 1.6027 -1.8014 0 9.75 314.2 1.71 74.1 2.766 0.61 0.64 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes
T07
T07
 13 3
Front 3
OHD_TB2022_43
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 296.4 · logP 1.83 · TPSA 100.3
 		55.8 0.70 1.7973 -1.6725 0 14.88 296.4 1.83 100.3 2.996 0.52 0.72 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 14.9
T07
T07
 14 3
Front 3
Z45956789
well-buried hydrophobics, reasonable synthesis profile
MW 326.2 · logP 4.87 · TPSA 33.1
 		53.3 0.64 1.7513 -1.5518 0 6.30 326.2 4.87 33.1 2.252 0.48 0.58 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T07
T07
 15 3
Front 3
KB_HAT_118
well-buried hydrophobics, native-like contacts
MW 347.8 · logP 1.11 · TPSA 109.5
 		51.4 0.50 3.6215 -1.3349 0 10.99 347.8 1.11 109.5 3.790 0.61 0.67 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes
T07
T07
 16 3
Front 3
Z1515385085
native-like contacts
MW 249.7 · logP 1.94 · TPSA 79.1
 		47.5 0.60 2.5453 -1.7253 1 7.09 249.7 1.94 79.1 3.321 0.55 0.66 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes
T07
T07
 17 3
Front 3
CKP-28
reasonable synthesis profile
MW 299.4 · logP 4.33 · TPSA 43.8
 		44.8 0.60 2.1746 -1.4028 1 5.66 299.4 4.33 43.8 1.911 0.49 0.54 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T07
T07
 18 3
Front 3
OHD_ACDS_23
reasonable synthesis profile
MW 276.4 · logP 3.02 · TPSA 59.2
 		43.4 0.65 1.4553 -1.4551 2 7.29 276.4 3.02 59.2 2.641 0.55 0.64 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T07
T07
 19 4
Front 4
Z57205386
well-buried hydrophobics, reasonable synthesis profile
MW 287.2 · logP 4.56 · TPSA 40.5
 		54.8 0.70 1.8461 -1.9397 0 12.72 287.2 4.56 40.5 2.219 0.51 0.60 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 12.7
T07
T07
 20 4
Front 4
OHD_ACDS_25
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 345.3 · logP 4.33 · TPSA 59.2
 		54.1 0.69 1.2163 -1.4712 0 8.92 345.3 4.33 59.2 2.872 0.44 0.66 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes
T07
T07
 21 4
Front 4
OHD_ACDS_26
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 434.2 · logP 4.55 · TPSA 59.2
 		49.3 0.70 1.3024 -1.5169 0 9.63 434.2 4.55 59.2 2.985 0.18 0.66 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T07
T07
 22 4
Front 4
OHD_Leishmania_416
well-buried hydrophobics, reasonable synthesis profile
MW 272.3 · logP 4.17 · TPSA 37.3
 		47.9 0.42 3.7822 -1.2437 0 9.55 272.3 4.17 37.3 2.223 0.55 0.53 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T07
T07
 23 4
Front 4
Z109088640
reasonable synthesis profile
MW 325.4 · logP 3.87 · TPSA 55.4
 		44.6 0.52 2.9786 -1.2636 1 9.69 325.4 3.87 55.4 1.947 0.44 0.63 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T07
T07
 24 5
Front 5
NMT-TY0566
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		53.8 0.69 1.2807 -1.6252 0 17.24 280.3 0.02 150.0 2.318 0.57 0.66 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 17.2
T07
T07
 25 5
Front 5
OHD_Leishmania_486
well-buried hydrophobics
MW 240.3 · logP 1.43 · TPSA 67.7
 		51.9 0.69 1.4958 -1.7519 0 24.09 240.3 1.43 67.7 3.602 0.61 0.51 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 24.1
T07
T07
 26 5
Front 5
Z239122898
well-buried hydrophobics, reasonable synthesis profile
MW 248.3 · logP 2.07 · TPSA 72.2
 		51.1 0.65 2.0443 -1.8537 0 10.76 248.3 2.07 72.2 1.609 0.52 0.54 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T07
T07
 27 5
Front 5
Z49539235
well-buried hydrophobics, reasonable synthesis profile
MW 321.2 · logP 3.01 · TPSA 70.4
 		51.1 0.62 1.3449 -1.3343 0 16.54 321.2 3.01 70.4 2.368 0.47 0.54 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 16.5
T07
T07
 28 5
Front 5
Z48852768
well-buried hydrophobics
MW 283.4 · logP 3.87 · TPSA 43.9
 		50.1 0.59 2.1878 -1.4876 0 8.30 283.4 3.87 43.9 3.282 0.55 0.46 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes
T07
T07
 29 5
Front 5
Z274534584
reasonable synthesis profile
MW 365.4 · logP 1.83 · TPSA 82.3
 		48.2 0.66 1.1941 -1.2713 1 14.62 365.4 1.83 82.3 2.160 0.55 0.57 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 14.6
T07
T07
 30 5
Front 5
KB_Leish_127
well-buried hydrophobics, reasonable synthesis profile
MW 355.5 · logP 4.11 · TPSA 74.8
 		48.1 0.62 1.0849 -1.1631 0 10.01 355.5 4.11 74.8 2.268 0.25 0.58 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T07
T07
 31 5
Front 5
OHD_TC1_32
reasonable synthesis profile
MW 236.3 · logP 2.51 · TPSA 77.8
 		46.9 0.70 1.2106 -1.7380 1 18.64 236.3 2.51 77.8 2.673 0.55 0.52 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 18.6
T07
T07
 32 5
Front 5
CKP-29
reasonable synthesis profile
MW 274.3 · logP 3.24 · TPSA 45.1
 		44.4 0.65 1.6661 -1.4906 1 11.17 274.3 3.24 45.1 2.936 0.49 0.56 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T07
T07
 33 6
Front 6
TC345
well-buried hydrophobics, clean safety profile, reasonable synthesis profile
MW 222.2 · logP -0.19 · TPSA 107.0
 		56.0 0.68 1.7283 -1.8675 0 23.33 222.2 -0.19 107.0 3.167 0.76 0.62 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 23.3
T07
T07
 34 6
Front 6
Z1515383340
well-buried hydrophobics, clean safety profile
MW 244.2 · logP -3.17 · TPSA 143.7
 		55.5 0.67 1.9425 -1.8158 0 25.22 244.2 -3.17 143.7 3.687 0.77 0.61 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 25.2
T07
T07
 35 6
Front 6
OHD_TB2021_14
well-buried hydrophobics, clean safety profile
MW 329.2 · logP 0.26 · TPSA 105.9
 		53.5 0.65 1.5470 -1.5335 0 25.05 329.2 0.26 105.9 4.160 0.76 0.56 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; high strain Δ 25.1
T07
T07
 36 6
Front 6
Z57199209
well-buried hydrophobics, reasonable synthesis profile
MW 266.3 · logP 2.44 · TPSA 72.2
 		53.1 0.62 2.2951 -1.6749 0 7.87 266.3 2.44 72.2 1.696 0.59 0.47 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T07
T07
 37 6
Front 6
NMT-TY0342
well-buried hydrophobics, reasonable synthesis profile
MW 296.8 · logP 2.40 · TPSA 72.2
 		50.9 0.63 2.0719 -1.5884 0 20.72 296.8 2.40 72.2 1.783 0.52 0.60 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 20.7
T07
T07
 38 6
Front 6
Z275164792
well-buried hydrophobics, reasonable synthesis profile
MW 321.2 · logP 2.63 · TPSA 64.3
 		47.4 0.55 2.8866 -1.5311 0 12.31 321.2 2.63 64.3 1.801 0.41 0.58 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.3
T07
T07
 39 6
Front 6
OHD_TB2020_25
native-like contacts
MW 276.4 · logP 0.83 · TPSA 41.3
 		46.7 0.68 1.0143 -1.5500 1 20.67 276.4 0.83 41.3 5.068 0.64 0.67 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; high strain Δ 20.7
T07
T07
 40 6
Front 6
KB_Leish_95
well-buried hydrophobics, reasonable synthesis profile
MW 326.8 · logP 4.08 · TPSA 59.9
 		46.4 0.49 3.8512 -1.4501 0 10.87 326.8 4.08 59.9 2.215 0.44 0.45 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes
T07
T07
 41 6
Front 6
Z44089721
Hydrophobic burial looks adequate: 5% exposed (1/19 atoms). No penalty flagged.
MW 291.4 · logP 2.08 · TPSA 37.6
 		45.0 0.63 1.3856 -1.3794 1 15.63 291.4 2.08 37.6 3.756 0.55 0.56 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; moderate strain Δ 15.6
T07
T07
 42 6
Front 6
OHD_TC1_28
native-like contacts, reasonable synthesis profile
MW 251.4 · logP 3.55 · TPSA 52.5
 		41.6 0.64 1.5729 -1.5734 2 21.69 251.4 3.55 52.5 1.885 0.55 0.68 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 21.7
T07
T07
 43 7
Front 7
NMT-TY0822
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 281.3 · logP -0.26 · TPSA 144.0
 		53.9 0.64 1.9937 -1.6322 0 25.34 281.3 -0.26 144.0 2.358 0.63 0.67 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 25.3
T07
T07
 44 7
Front 7
NMT-TY0555
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 296.3 · logP -0.68 · TPSA 170.0
 		53.5 0.64 1.7652 -1.5447 0 28.83 296.3 -0.68 170.0 2.520 0.66 0.79 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 28.8
T07
T07
 45 7
Front 7
Z57745202
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 239.3 · logP 2.01 · TPSA 66.5
 		53.2 0.62 1.8692 -1.6311 0 13.67 239.3 2.01 66.5 2.243 0.55 0.66 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 13.7
T07
T07
 46 7
Front 7
Z49547116
well-buried hydrophobics, reasonable synthesis profile
MW 310.1 · logP 2.86 · TPSA 74.6
 		50.9 0.60 2.0024 -1.4040 0 18.06 310.1 2.86 74.6 2.236 0.47 0.56 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 18.1
T07
T07
 47 7
Front 7
Z57281539
well-buried hydrophobics, reasonable synthesis profile
MW 300.7 · logP 4.12 · TPSA 69.1
 		50.1 0.58 1.8568 -1.3031 0 14.07 300.7 4.12 69.1 2.330 0.44 0.58 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 14.1
T07
T07
 48 7
Front 7
ulfkktlib_1321
well-buried hydrophobics, reasonable synthesis profile
MW 341.8 · logP 2.79 · TPSA 66.9
 		49.2 0.57 2.6462 -1.2628 0 19.02 341.8 2.79 66.9 2.171 0.44 0.52 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 19.0
T07
T07
 49 7
Front 7
KB_Leish_102
Hydrophobic burial looks adequate: 6% exposed (1/18 atoms). No penalty flagged.
MW 310.4 · logP 1.57 · TPSA 50.9
 		45.1 0.62 1.3916 -1.3046 1 19.43 310.4 1.57 50.9 4.564 0.61 0.64 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; moderate strain Δ 19.4
T07
T07
 50 8
Front 8
NMT-TY0562
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 322.4 · logP 0.40 · TPSA 153.1
 		54.3 0.59 2.2301 -1.4358 0 19.20 322.4 0.40 153.1 2.214 0.63 0.70 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 19.2
T08
T08
 1 1
Front 1 (non-dominated)
Z275128596
strong docking, well-buried hydrophobics, native-like contacts
MW 254.3 · logP 0.25 · TPSA 130.9
 		64.0 0.85 1.3243 -1.6544 0 8.27 254.3 0.25 130.9 3.362 0.70 0.76 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T08
T08
 2 1
Front 1 (non-dominated)
KB_HAT_106
well-buried hydrophobics
MW 327.4 · logP 1.58 · TPSA 112.8
 		57.6 0.71 2.5948 -1.2639 0 23.55 327.4 1.58 112.8 3.395 0.61 0.62 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; very favorable intra outlier; high strain Δ 23.6
T08
T08
 3 1
Front 1 (non-dominated)
Z45800144
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 307.4 · logP 3.76 · TPSA 37.0
 		51.6 0.73 1.6291 -1.3633 1 9.56 307.4 3.76 37.0 1.895 0.38 0.69 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes
T08
T08
 4 2
Front 2
OHD_TB2022_42
strong docking, well-buried hydrophobics, native-like contacts
MW 296.4 · logP 1.83 · TPSA 100.3
 		58.1 0.81 1.7291 -1.6180 0 22.19 296.4 1.83 100.3 3.035 0.52 0.75 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; high strain Δ 22.2
T08
T08
 5 2
Front 2
OHD_TB2022_43
strong docking, well-buried hydrophobics, native-like contacts
MW 296.4 · logP 1.83 · TPSA 100.3
 		57.3 0.76 2.5360 -1.6367 0 17.39 296.4 1.83 100.3 2.996 0.52 0.73 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 17.4
T08
T08
 6 2
Front 2
OHD_TB2022_44
strong docking, well-buried hydrophobics, native-like contacts
MW 334.2 · logP 3.71 · TPSA 89.8
 		56.6 0.80 1.9231 -1.6432 0 16.85 334.2 3.71 89.8 2.137 0.41 0.71 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 16.9
T08
T08
 7 2
Front 2
Z1431036083
well-buried hydrophobics, reasonable synthesis profile
MW 284.8 · logP 3.48 · TPSA 63.8
 		56.0 0.73 2.5098 -1.6294 0 8.49 284.8 3.48 63.8 1.821 0.55 0.51 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes
T08
T08
 8 2
Front 2
Z31195311
well-buried hydrophobics, reasonable synthesis profile
MW 309.4 · logP 4.74 · TPSA 37.8
 		50.5 0.66 2.4829 -1.3934 0 10.26 309.4 4.74 37.8 2.614 0.37 0.52 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T08
T08
 9 2
Front 2
KB_Leish_37
well-buried hydrophobics, reasonable synthesis profile
MW 302.4 · logP 2.74 · TPSA 92.0
 		50.5 0.61 3.5837 -1.4526 0 9.01 302.4 2.74 92.0 3.097 0.41 0.62 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes
T08
T08
 10 2
Front 2
OHD_TB2021_76
well-buried hydrophobics
MW 304.4 · logP 1.48 · TPSA 72.3
 		49.4 0.52 4.0616 -1.3243 1 8.70 304.4 1.48 72.3 3.385 0.64 0.59 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes
T08
T08
 11 2
Front 2
CKP-28
well-buried hydrophobics, reasonable synthesis profile
MW 300.4 · logP 3.75 · TPSA 45.1
 		48.8 0.75 1.8164 -1.4375 1 11.16 300.4 3.75 45.1 2.740 0.38 0.55 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T08
T08
 12 2
Front 2
Z1213671382
well-buried hydrophobics, reasonable synthesis profile
MW 308.3 · logP 3.05 · TPSA 90.9
 		48.4 0.69 2.7122 -1.4580 2 9.86 308.3 3.05 90.9 2.369 0.41 0.55 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T08
T08
 13 2
Front 2
OHD_ACDS_26
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 433.1 · logP 5.26 · TPSA 57.6
 		47.5 0.71 2.2504 -1.4434 0 10.17 433.1 5.26 57.6 2.594 0.03 0.66 0 0 0.41 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T08
T08
 14 3
Front 3
OHD_TB2021_17
strong docking, well-buried hydrophobics, native-like contacts
MW 268.2 · logP -0.40 · TPSA 106.4
 		57.4 0.76 2.0246 -1.5809 1 20.28 268.2 -0.40 106.4 3.913 0.76 0.69 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 20.3
T08
T08
 15 3
Front 3
NMT-TY0772
strong docking, well-buried hydrophobics, native-like contacts
MW 280.3 · logP 0.02 · TPSA 150.0
 		56.2 0.79 2.6662 -1.8551 0 21.72 280.3 0.02 150.0 2.327 0.57 0.74 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 21.7
T08
T08
 16 3
Front 3
Z56891526
well-buried hydrophobics, reasonable synthesis profile
MW 279.3 · logP 1.39 · TPSA 90.3
 		55.3 0.72 1.6338 -1.4469 0 25.95 279.3 1.39 90.3 3.061 0.64 0.63 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 26.0
T08
T08
 17 3
Front 3
NMT-TY0566
well-buried hydrophobics, native-like contacts
MW 281.3 · logP -0.56 · TPSA 151.3
 		54.5 0.69 3.1423 -1.6518 0 20.60 281.3 -0.56 151.3 3.283 0.62 0.77 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 20.6
T08
T08
 18 3
Front 3
ulfkktlib_3082
well-buried hydrophobics, reasonable synthesis profile
MW 273.2 · logP 0.90 · TPSA 128.4
 		53.5 0.65 4.0690 -1.6833 1 18.21 273.2 0.90 128.4 2.292 0.61 0.64 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T08
T08
 19 3
Front 3
OHD_TB2022_41
well-buried hydrophobics, reasonable synthesis profile
MW 326.4 · logP 1.84 · TPSA 109.6
 		53.3 0.69 3.0442 -1.5112 0 29.49 326.4 1.84 109.6 3.016 0.55 0.62 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 29.5
T08
T08
 20 3
Front 3
OHD_MAC_40
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 287.7 · logP 2.10 · TPSA 101.6
 		51.4 0.70 3.5221 -1.7869 0 22.44 287.7 2.10 101.6 2.452 0.46 0.72 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 22.4
T08
T08
 21 3
Front 3
CKP-29
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 274.3 · logP 3.24 · TPSA 45.1
 		50.6 0.62 3.5218 -1.5075 0 11.62 274.3 3.24 45.1 2.936 0.49 0.66 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T08
T08
 22 3
Front 3
KB_chagas_164
well-buried hydrophobics, native-like contacts
MW 338.4 · logP 1.85 · TPSA 108.1
 		48.9 0.65 2.4773 -1.3265 2 13.98 338.4 1.85 108.1 3.506 0.55 0.66 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 14.0
T08
T08
 23 3
Front 3
OHD_Leishmania_466
well-buried hydrophobics
MW 319.4 · logP 2.43 · TPSA 46.0
 		45.8 0.55 3.5159 -1.2965 0 9.43 319.4 2.43 46.0 4.228 0.44 0.44 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes
T08
T08
 24 3
Front 3
KB_chagas_8
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 350.4 · logP 4.33 · TPSA 58.0
 		44.9 0.66 2.1314 -1.2913 2 15.03 350.4 4.33 58.0 2.767 0.25 0.66 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; moderate strain Δ 15.0
T08
T08
 25 3
Front 3
OHD_TB2022_45
reasonable synthesis profile
MW 324.4 · logP 1.15 · TPSA 117.4
 		36.5 0.64 3.5478 -1.4939 8 13.16 324.4 1.15 117.4 2.769 0.61 0.60 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 13.2
T08
T08
 26 3
Front 3
OHD_TB2021_105
reasonable synthesis profile
MW 340.5 · logP 3.58 · TPSA 46.1
 		36.4 0.70 2.2954 -1.4049 7 15.72 340.5 3.58 46.1 3.199 0.44 0.60 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 15.7
T08
T08
 27 4
Front 4
Z1521553711
well-buried hydrophobics, native-like contacts
MW 306.8 · logP 1.71 · TPSA 77.3
 		53.6 0.69 2.5444 -1.5432 0 22.43 306.8 1.71 77.3 3.937 0.55 0.76 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 22.4
T08
T08
 28 4
Front 4
OHD_TB2022_20
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 399.5 · logP 2.84 · TPSA 123.9
 		51.9 0.59 3.1858 -1.2315 0 13.49 399.5 2.84 123.9 2.489 0.37 0.81 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 13.5
T08
T08
 29 4
Front 4
OHD_MAC_78
well-buried hydrophobics, reasonable synthesis profile
MW 283.3 · logP 1.46 · TPSA 110.9
 		51.4 0.65 3.6318 -1.6049 0 23.12 283.3 1.46 110.9 2.348 0.55 0.65 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 23.1
T08
T08
 30 4
Front 4
KB_Leish_95
well-buried hydrophobics, reasonable synthesis profile
MW 326.8 · logP 4.08 · TPSA 59.9
 		49.8 0.61 3.1584 -1.3915 0 12.35 326.8 4.08 59.9 2.215 0.44 0.49 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 12.4
T08
T08
 31 4
Front 4
OHD_TB2021_104
well-buried hydrophobics, reasonable synthesis profile
MW 326.5 · logP 3.19 · TPSA 46.1
 		48.4 0.67 2.5740 -1.4465 1 18.55 326.5 3.19 46.1 3.212 0.44 0.59 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 18.6
T08
T08
 32 4
Front 4
OHD_Babesia_59
well-buried hydrophobics, reasonable synthesis profile
MW 371.4 · logP 2.53 · TPSA 103.8
 		47.9 0.54 4.2222 -1.3786 0 10.55 371.4 2.53 103.8 2.915 0.41 0.57 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes
T08
T08
 33 4
Front 4
KB_Leish_36
well-buried hydrophobics, native-like contacts
MW 350.5 · logP 2.08 · TPSA 108.1
 		47.3 0.66 2.5695 -1.3193 2 18.00 350.5 2.08 108.1 3.977 0.41 0.77 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 18.0
T08
T08
 34 4
Front 4
OHD_Leishmania_346
well-buried hydrophobics, reasonable synthesis profile
MW 401.7 · logP 4.42 · TPSA 66.4
 		45.4 0.61 3.0989 -1.3806 0 16.19 401.7 4.42 66.4 2.567 0.18 0.57 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 16.2
T08
T08
 35 4
Front 4
TC426
Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged.
MW 352.4 · logP 0.38 · TPSA 139.9
 		42.7 0.61 2.7169 -1.2653 5 14.79 352.4 0.38 139.9 3.600 0.66 0.63 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T08
T08
 36 5
Front 5
OHD_Leishmania_131
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 392.5 · logP 1.85 · TPSA 127.1
 		52.6 0.62 2.8455 -1.2302 0 32.24 392.5 1.85 127.1 2.529 0.52 0.76 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; high strain Δ 32.2
T08
T08
 37 5
Front 5
Z57176222
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 302.2 · logP 1.99 · TPSA 131.4
 		51.2 0.55 3.3930 -1.3051 0 14.94 302.2 1.99 131.4 2.545 0.45 0.72 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 14.9
T08
T08
 38 5
Front 5
Z57100312
well-buried hydrophobics, reasonable synthesis profile
MW 320.4 · logP 2.52 · TPSA 90.4
 		49.8 0.59 2.5906 -1.2364 0 16.31 320.4 2.52 90.4 2.508 0.41 0.63 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 16.3
T08
T08
 39 5
Front 5
Z56811143
well-buried hydrophobics, reasonable synthesis profile
MW 423.9 · logP 3.53 · TPSA 75.3
 		48.4 0.53 3.4005 -1.1844 0 14.55 423.9 3.53 75.3 2.288 0.37 0.64 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 14.5
T08
T08
 40 5
Front 5
MK65
well-buried hydrophobics, reasonable synthesis profile
MW 338.5 · logP 4.01 · TPSA 79.4
 		47.9 0.64 2.8627 -1.4650 1 27.28 338.5 4.01 79.4 3.189 0.52 0.58 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 27.3
T08
T08
 41 5
Front 5
KB_chagas_121
well-buried hydrophobics, reasonable synthesis profile
MW 309.4 · logP 3.18 · TPSA 54.9
 		46.2 0.60 3.0025 -1.4340 1 15.53 309.4 3.18 54.9 1.908 0.44 0.48 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 15.5
T08
T08
 42 5
Front 5
OHD_Leishmania_376
well-buried hydrophobics, native-like contacts
MW 350.5 · logP 2.08 · TPSA 108.1
 		44.6 0.59 2.6704 -1.1933 2 14.33 350.5 2.08 108.1 3.997 0.41 0.67 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 14.3
T08
T08
 43 5
Front 5
KB_HAT_169
well-buried hydrophobics, reasonable synthesis profile
MW 425.5 · logP 3.31 · TPSA 108.1
 		43.9 0.44 4.2275 -1.0913 1 14.16 425.5 3.31 108.1 2.209 0.41 0.60 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 14.2
T08
T08
 44 6
Front 6
NMT-TY0562
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 323.4 · logP -0.18 · TPSA 154.3
 		52.8 0.59 3.6014 -1.4617 0 26.93 323.4 -0.18 154.3 3.050 0.63 0.71 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 26.9
T08
T08
 45 6
Front 6
OHD_Babesia_62
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 360.8 · logP 2.50 · TPSA 109.6
 		49.1 0.58 3.9236 -1.4100 0 22.08 360.8 2.50 109.6 3.216 0.41 0.68 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 22.1
T08
T08
 46 6
Front 6
KB_Leish_184
well-buried hydrophobics, reasonable synthesis profile
MW 322.4 · logP 1.69 · TPSA 103.2
 		48.1 0.48 4.8149 -1.3702 0 17.17 322.4 1.69 103.2 2.471 0.55 0.52 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 17.2
T08
T08
 47 6
Front 6
OHD_ACDS_29
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 326.4 · logP 2.77 · TPSA 106.8
 		46.0 0.53 3.6336 -1.2817 1 15.49 326.4 2.77 106.8 3.078 0.41 0.72 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 15.5
T08
T08
 48 6
Front 6
ulfkktlib_1134
well-buried hydrophobics, reasonable synthesis profile
MW 341.4 · logP 3.57 · TPSA 69.6
 		45.2 0.43 4.5154 -1.1885 0 12.97 341.4 3.57 69.6 2.730 0.44 0.57 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; moderate strain Δ 13.0
T08
T08
 49 6
Front 6
Z29395300
well-buried hydrophobics
MW 328.4 · logP 2.00 · TPSA 84.8
 		43.5 0.63 3.4116 -1.5111 2 30.87 328.4 2.00 84.8 3.858 0.52 0.51 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 30.9
T08
T08
 50 6
Front 6
Z31122016
well-buried hydrophobics, reasonable synthesis profile
MW 375.5 · logP 4.61 · TPSA 56.3
 		42.4 0.51 3.8377 -1.2780 0 13.92 375.5 4.61 56.3 2.802 0.18 0.57 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 13.9
T09
T09
 1 1
Front 1 (non-dominated)
NMT-TY0169
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 248.3 · logP 1.12 · TPSA 89.8
 		63.2 0.86 1.4971 -1.6001 0 7.52 248.3 1.12 89.8 2.326 0.64 0.56 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T09
T09
 2 1
Front 1 (non-dominated)
Z1259157949
strong docking, well-buried hydrophobics
MW 221.7 · logP 2.44 · TPSA 43.4
 		62.7 0.92 0.6181 -1.6776 0 6.44 221.7 2.44 43.4 3.431 0.59 0.58 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes
T09
T09
 3 1
Front 1 (non-dominated)
Z1431039903
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 251.3 · logP 2.24 · TPSA 65.1
 		59.4 0.80 2.0412 -1.4830 0 6.58 251.3 2.24 65.1 2.896 0.55 0.55 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T09
T09
 4 1
Front 1 (non-dominated)
Z57281539
well-buried hydrophobics, reasonable synthesis profile
MW 300.7 · logP 4.12 · TPSA 69.1
 		55.0 0.71 1.3099 -1.0845 0 9.98 300.7 4.12 69.1 2.330 0.44 0.49 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T09
T09
 5 1
Front 1 (non-dominated)
ulfkktlib_983
well-buried hydrophobics, reasonable synthesis profile
MW 297.3 · logP 4.45 · TPSA 51.1
 		53.4 0.66 2.4057 -1.1337 0 4.64 297.3 4.45 51.1 3.134 0.48 0.48 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T09
T09
 6 1
Front 1 (non-dominated)
Z46033738
well-buried hydrophobics, reasonable synthesis profile
MW 292.3 · logP 3.93 · TPSA 57.5
 		50.5 0.49 2.4577 -0.7656 0 7.26 292.3 3.93 57.5 2.282 0.59 0.38 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T09
T09
 7 1
Front 1 (non-dominated)
ulfkktlib_976
well-buried hydrophobics, reasonable synthesis profile
MW 302.4 · logP 5.36 · TPSA 14.1
 		50.2 0.71 1.5557 -1.1506 0 4.82 302.4 5.36 14.1 2.970 0.21 0.48 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes
T09
T09
 8 2
Front 2
TC287
strong docking, well-buried hydrophobics, clean safety profile
MW 235.3 · logP -0.33 · TPSA 98.8
 		61.4 0.86 1.4476 -1.6535 0 18.43 235.3 -0.33 98.8 3.110 0.76 0.53 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 18.4
T09
T09
 9 2
Front 2
Z1431036083
well-buried hydrophobics, reasonable synthesis profile
MW 285.8 · logP 2.90 · TPSA 65.1
 		57.3 0.72 3.0122 -1.4360 0 7.17 285.8 2.90 65.1 2.941 0.55 0.58 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes
T09
T09
 10 2
Front 2
OHD_TB2022_44
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 334.2 · logP 3.71 · TPSA 89.8
 		55.2 0.71 2.3063 -1.2461 1 9.04 334.2 3.71 89.8 2.137 0.41 0.75 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09
T09
 11 2
Front 2
Z49907469
well-buried hydrophobics, reasonable synthesis profile
MW 280.4 · logP 3.49 · TPSA 46.0
 		54.9 0.62 2.1289 -1.0231 0 12.18 280.4 3.49 46.0 2.542 0.55 0.54 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 12.2
T09
T09
 12 2
Front 2
ulfkktlib_912
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 227.2 · logP 1.50 · TPSA 78.3
 		53.1 0.79 1.9134 -1.5267 0 16.74 227.2 1.50 78.3 2.423 0.49 0.39 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 16.7
T09
T09
 13 3
Front 3
ulfkktlib_3115
strong docking, well-buried hydrophobics, clean safety profile
MW 232.3 · logP -0.99 · TPSA 107.7
 		57.1 0.76 2.4149 -1.5173 0 37.42 232.3 -0.99 107.7 3.425 0.81 0.58 0 0 0.31 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 37.4
T09
T09
 14 3
Front 3
NMT-TY0566
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		56.4 0.70 2.5100 -1.3517 0 18.83 280.3 0.02 150.0 2.318 0.57 0.75 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 18.8
T09
T09
 15 3
Front 3
OHD_ACDS_25
well-buried hydrophobics, reasonable synthesis profile
MW 345.3 · logP 4.33 · TPSA 59.2
 		54.1 0.68 1.6183 -1.0761 0 5.46 345.3 4.33 59.2 2.872 0.44 0.57 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T09
T09
 16 3
Front 3
OHD_TB2022_43
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 296.4 · logP 1.83 · TPSA 100.3
 		52.9 0.69 2.4004 -1.2374 2 11.39 296.4 1.83 100.3 2.996 0.52 0.75 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09
T09
 17 3
Front 3
ulfkktlib_913
well-buried hydrophobics, reasonable synthesis profile
MW 228.2 · logP 0.89 · TPSA 91.2
 		52.2 0.73 2.5670 -1.4931 0 18.39 228.2 0.89 91.2 2.495 0.55 0.39 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 18.4
T09
T09
 18 3
Front 3
OHD_ACDS_29
well-buried hydrophobics, reasonable synthesis profile
MW 326.4 · logP 2.77 · TPSA 106.8
 		50.4 0.65 1.8826 -1.0031 1 7.47 326.4 2.77 106.8 3.078 0.41 0.58 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T09
T09
 19 3
Front 3
ulfkktlib_971
well-buried hydrophobics, reasonable synthesis profile
MW 314.4 · logP 4.78 · TPSA 44.4
 		50.0 0.61 2.6671 -1.0453 0 6.31 314.4 4.78 44.4 3.015 0.37 0.48 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09
T09
 20 4
Front 4
NMT-TY0411
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 313.4 · logP 0.81 · TPSA 147.1
 		53.1 0.71 1.8016 -1.2211 0 21.46 313.4 0.81 147.1 2.829 0.45 0.70 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 21.5
T09
T09
 21 4
Front 4
KB_Leish_37
well-buried hydrophobics, reasonable synthesis profile
MW 302.4 · logP 2.74 · TPSA 92.0
 		49.9 0.58 3.0998 -1.0706 0 9.53 302.4 2.74 92.0 3.097 0.41 0.52 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes
T09
T09
 22 4
Front 4
ulfkktlib_978
well-buried hydrophobics, reasonable synthesis profile
MW 318.4 · logP 5.06 · TPSA 23.4
 		48.9 0.65 2.0778 -1.0789 0 8.79 318.4 5.06 23.4 2.927 0.25 0.48 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes
T09
T09
 23 4
Front 4
OHD_ACDS_26
well-buried hydrophobics, reasonable synthesis profile
MW 433.1 · logP 5.26 · TPSA 57.6
 		46.8 0.67 1.7759 -1.0696 0 9.75 433.1 5.26 57.6 2.594 0.03 0.60 0 0 0.41 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T09
T09
 24 4
Front 4
Z57449891
reasonable synthesis profile
MW 361.2 · logP 4.30 · TPSA 58.2
 		41.6 0.61 2.8419 -1.1056 3 12.01 361.2 4.30 58.2 1.698 0.29 0.36 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.0
T09
T09
 25 5
Front 5
NMT-TY0544
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 295.3 · logP -0.39 · TPSA 176.0
 		55.8 0.70 2.3149 -1.2648 0 32.32 295.3 -0.39 176.0 2.424 0.57 0.78 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 32.3
T09
T09
 26 5
Front 5
OHD_TB2022_45
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 323.4 · logP 1.73 · TPSA 116.1
 		55.7 0.65 2.1512 -1.0912 1 14.14 323.4 1.73 116.1 1.980 0.55 0.77 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 14.1
T09
T09
 27 5
Front 5
KB_HAT_83
well-buried hydrophobics
MW 325.4 · logP 0.72 · TPSA 103.1
 		54.4 0.69 1.3946 -1.0709 0 18.58 325.4 0.72 103.1 3.841 0.58 0.59 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; moderate strain Δ 18.6
T09
T09
 28 5
Front 5
KB_chagas_174
well-buried hydrophobics, reasonable synthesis profile
MW 330.4 · logP 3.58 · TPSA 65.7
 		49.1 0.58 2.6022 -0.9726 1 9.14 330.4 3.58 65.7 2.300 0.44 0.54 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes
T09
T09
 29 5
Front 5
ulfkktlib_973
well-buried hydrophobics, reasonable synthesis profile
MW 330.4 · logP 5.25 · TPSA 31.2
 		47.9 0.65 3.2347 -1.2474 0 9.04 330.4 5.25 31.2 2.976 0.21 0.48 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T09
T09
 30 5
Front 5
Z56964630
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 360.8 · logP 5.28 · TPSA 53.1
 		41.2 0.57 2.5601 -0.8930 2 13.67 360.8 5.28 53.1 2.217 0.03 0.68 0 0 0.38 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 13.7
T09
T09
 31 6
Front 6
NMT-TY0823
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		58.4 0.67 2.5826 -1.2753 0 30.96 280.3 0.02 150.0 2.259 0.63 0.77 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 31.0
T09
T09
 32 6
Front 6
Z147200608
well-buried hydrophobics, reasonable synthesis profile
MW 301.3 · logP 1.30 · TPSA 113.8
 		54.6 0.66 2.3694 -1.1987 0 19.61 301.3 1.30 113.8 2.474 0.61 0.52 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; moderate strain Δ 19.6
T09
T09
 33 6
Front 6
OSA_Lib_301
well-buried hydrophobics
MW 412.6 · logP 3.60 · TPSA 42.5
 		48.2 0.65 1.9978 -0.9211 0 14.07 412.6 3.60 42.5 4.885 0.38 0.62 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 14.1
T09
T09
 34 6
Front 6
OHD_Leishmania_466
well-buried hydrophobics, reasonable synthesis profile
MW 318.4 · logP 3.85 · TPSA 44.8
 		47.6 0.56 2.7387 -0.9905 1 7.80 318.4 3.85 44.8 2.804 0.44 0.49 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T09
T09
 35 6
Front 6
KB_HAT_189
well-buried hydrophobics, reasonable synthesis profile
MW 372.5 · logP 4.26 · TPSA 49.4
 		35.0 0.32 4.7788 -0.7033 2 11.08 372.5 4.26 49.4 2.334 0.25 0.43 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 7 protein contact clashes
T09
T09
 36 7
Front 7
NMT-TY0371
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 296.3 · logP -0.68 · TPSA 170.0
 		55.0 0.65 2.4517 -1.2221 0 22.17 296.3 -0.68 170.0 2.520 0.66 0.66 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 22.2
T09
T09
 37 7
Front 7
KB_Leish_102
well-buried hydrophobics
MW 310.4 · logP 2.40 · TPSA 51.0
 		50.3 0.64 1.9288 -1.0604 0 9.79 310.4 2.40 51.0 4.004 0.44 0.49 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes
T09
T09
 38 7
Front 7
OHD_TC1_133
well-buried hydrophobics, reasonable synthesis profile
MW 368.3 · logP 5.82 · TPSA 33.6
 		45.2 0.62 1.6968 -0.9218 0 10.70 368.3 5.82 33.6 2.982 0.03 0.63 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T09
T09
 39 8
Front 8
OHD_TB2022_42
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 295.3 · logP 2.41 · TPSA 99.1
 		55.2 0.60 3.2973 -1.2186 0 15.32 295.3 2.41 99.1 2.022 0.52 0.78 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T09
T09
 40 8
Front 8
Z56891526
well-buried hydrophobics, reasonable synthesis profile
MW 279.3 · logP 1.39 · TPSA 90.3
 		52.0 0.62 2.4453 -1.1712 0 26.13 279.3 1.39 90.3 3.061 0.64 0.48 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 26.1
T09
T09
 41 8
Front 8
OHD_TB2022_41
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 326.4 · logP 1.84 · TPSA 109.6
 		50.8 0.62 2.8310 -1.1013 2 26.50 326.4 1.84 109.6 3.016 0.55 0.80 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 26.5
T09
T09
 42 8
Front 8
Z56920485
well-buried hydrophobics, reasonable synthesis profile
MW 347.4 · logP 3.09 · TPSA 90.3
 		49.8 0.61 2.6424 -1.0842 0 25.73 347.4 3.09 90.3 3.026 0.44 0.57 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 25.7
T09
T09
 43 8
Front 8
TC107
well-buried hydrophobics
MW 353.5 · logP 3.22 · TPSA 48.5
 		49.6 0.59 2.4298 -0.9580 0 22.10 353.5 3.22 48.5 4.586 0.47 0.63 0 0 0.92 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 22.1
T09
T09
 44 8
Front 8
Z127730398
well-buried hydrophobics, reasonable synthesis profile
MW 299.4 · logP 4.96 · TPSA 37.8
 		47.7 0.52 3.6731 -1.0626 1 10.79 299.4 4.96 37.8 2.341 0.48 0.52 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes
T09
T09
 45 8
Front 8
ulfkktlib_1319
well-buried hydrophobics, reasonable synthesis profile
MW 337.4 · logP 2.56 · TPSA 76.4
 		47.1 0.49 4.2282 -0.9758 0 21.04 337.4 2.56 76.4 2.085 0.41 0.45 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 21.0
T09
T09
 46 8
Front 8
Z29395300
well-buried hydrophobics, reasonable synthesis profile
MW 327.4 · logP 2.58 · TPSA 83.6
 		46.1 0.61 2.4625 -1.0960 1 26.03 327.4 2.58 83.6 2.843 0.41 0.50 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 26.0
T09
T09
 47 8
Front 8
KB_HAT_186
well-buried hydrophobics, native-like contacts
MW 473.2 · logP 3.08 · TPSA 74.4
 		43.1 0.63 2.5238 -1.1128 2 27.46 473.2 3.08 74.4 3.580 0.29 0.65 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 27.5
T09
T09
 48 8
Front 8
Z17465528
reasonable synthesis profile
MW 362.5 · logP 3.28 · TPSA 73.8
 		42.7 0.58 3.0320 -1.0194 3 20.23 362.5 3.28 73.8 3.199 0.44 0.52 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 2 clashes; 9 protein contact clashes; high strain Δ 20.2
T09
T09
 49 8
Front 8
Z30879796
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 488.4 · logP 5.33 · TPSA 56.7
 		39.7 0.38 4.2529 -0.7298 0 10.67 488.4 5.33 56.7 2.095 0.00 0.70 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 18 clashes; 4 protein contact clashes
T09
T09
 50 8
Front 8
OSA_Lib_67
well-buried hydrophobics
MW 485.3 · logP 5.74 · TPSA 16.5
 		39.6 0.55 2.7977 -0.8763 0 14.56 485.3 5.74 16.5 5.157 0.00 0.58 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 14.6
T10
T10
 1 1
Front 1 (non-dominated)
ulfkktlib_1018
strong docking, well-buried hydrophobics, native-like contacts
MW 183.2 · logP -0.20 · TPSA 67.2
 		72.0 0.82 0.9292 -1.7805 4 6.30 183.2 -0.20 67.2 2.658 0.80 0.84 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
8 protein contact clashes
T10
T10
 2 1
Front 1 (non-dominated)
TC319
strong docking, well-buried hydrophobics, native-like contacts
MW 168.1 · logP 0.72 · TPSA 77.8
 		63.2 0.85 1.0998 -1.9696 2 16.98 168.1 0.72 77.8 1.974 0.64 0.81 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 17.0
T10
T10
 3 1
Front 1 (non-dominated)
Z45415565
strong docking, well-buried hydrophobics, native-like contacts
MW 201.2 · logP 0.73 · TPSA 69.4
 		63.1 0.76 1.8945 -1.7050 0 10.35 201.2 0.73 69.4 1.503 0.67 0.74 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes
T10
T10
 4 1
Front 1 (non-dominated)
ulfkktlib_3498
well-buried hydrophobics, native-like contacts
MW 170.1 · logP -0.70 · TPSA 110.6
 		62.5 0.74 2.9416 -1.8542 0 15.87 170.1 -0.70 110.6 3.967 0.73 0.86 0 0 0.20 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 11 protein contact clashes; moderate strain Δ 15.9
T10
T10
 9 1
Front 1 (non-dominated)
6FXW
well-buried hydrophobics, native-like contacts
MW 258.1 · logP -2.39 · TPSA 164.1
 		45.4 0.00 - - 2 - 258.1 -2.39 164.1 4.789 0.49 1.00 0 0 0.29 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Native reference ligand
T10
T10
 10 2
Front 2
Z371324110
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 215.3 · logP 1.12 · TPSA 69.4
 		61.1 0.72 2.2209 -1.5987 1 15.56 215.3 1.12 69.4 1.577 0.67 0.82 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes; moderate strain Δ 15.6
T10
T10
 12 2
Front 2
Z49940441
well-buried hydrophobics, reasonable synthesis profile
MW 260.3 · logP 2.81 · TPSA 61.7
 		52.1 0.60 2.5869 -0.9992 3 14.86 260.3 2.81 61.7 2.070 0.59 0.54 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 14.9
T10
T10
 13 2
Front 2
Z49646854
well-buried hydrophobics, reasonable synthesis profile
MW 407.3 · logP 4.08 · TPSA 58.5
 		45.2 0.50 5.3517 -1.0627 1 27.55 407.3 4.08 58.5 2.443 0.29 0.64 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 27.5
T10
T10
 18 3
Front 3
Z1741976376
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 179.2 · logP 0.69 · TPSA 99.2
 		57.2 0.71 2.5209 -1.7129 1 19.55 179.2 0.69 99.2 2.690 0.61 0.83 0 0 0.40 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 9 protein contact clashes; moderate strain Δ 19.6
T10
T10
 19 3
Front 3
ulfkktlib_2311
well-buried hydrophobics, native-like contacts, clean safety profile
MW 235.2 · logP 0.15 · TPSA 86.9
 		55.8 0.53 3.7940 -1.0447 1 17.23 235.2 0.15 86.9 2.453 0.76 0.77 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 11 protein contact clashes; moderate strain Δ 17.2
T10
T10
 20 3
Front 3
Z44831334
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 374.4 · logP 3.31 · TPSA 106.3
 		47.7 0.47 4.3247 -0.6923 2 18.71 374.4 3.31 106.3 2.214 0.37 0.78 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 18.7
T10
T10
 21 3
Front 3
Z31223999
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 329.5 · logP 5.03 · TPSA 37.8
 		47.5 0.63 2.7618 -1.0214 5 14.54 329.5 5.03 37.8 2.325 0.25 0.66 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 14.5
T10
T10
 23 3
Front 3
Z56775484
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 412.5 · logP 3.67 · TPSA 96.4
 		40.3 0.34 6.8875 -0.7758 0 51.41 412.5 3.67 96.4 2.636 0.37 0.66 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 51.4
T10
T10
 24 4
Front 4
NMT-TY0429
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 256.3 · logP -0.39 · TPSA 127.6
 		54.4 0.52 5.1122 -1.2564 1 38.51 256.3 -0.39 127.6 2.067 0.73 0.82 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 12 protein contact clashes; high strain Δ 38.5
T10
T10
 25 4
Front 4
Z45524497
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 292.4 · logP 1.96 · TPSA 68.3
 		51.9 0.59 3.6032 -1.1369 6 20.60 292.4 1.96 68.3 1.771 0.55 0.78 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 20.6
T10
T10
 26 4
Front 4
ulfkktlib_2852
native-like contacts, reasonable synthesis profile
MW 285.3 · logP 1.17 · TPSA 101.4
 		51.3 0.60 3.0927 -1.0921 8 10.92 285.3 1.17 101.4 2.650 0.61 0.77 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T10
T10
 27 4
Front 4
Z19703650
reasonable synthesis profile
MW 275.3 · logP 1.46 · TPSA 88.8
 		50.8 0.66 3.1668 -1.3898 10 16.87 275.3 1.46 88.8 1.864 0.64 0.63 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T10
T10
 28 4
Front 4
Z56891526
well-buried hydrophobics, reasonable synthesis profile
MW 279.3 · logP 1.39 · TPSA 90.3
 		50.4 0.61 2.5444 -1.0201 6 22.10 279.3 1.39 90.3 3.061 0.64 0.64 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 22.1
T10
T10
 29 4
Front 4
NMT-TY1027
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 306.3 · logP 0.97 · TPSA 104.3
 		50.3 0.43 6.4414 -1.1247 1 35.25 306.3 0.97 104.3 2.690 0.64 0.82 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 35.3
T10
T10
 30 4
Front 4
Z56785135
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 272.3 · logP 2.28 · TPSA 75.3
 		49.9 0.56 3.9809 -1.2015 1 26.71 272.3 2.28 75.3 3.239 0.55 0.74 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 11 protein contact clashes; high strain Δ 26.7
T10
T10
 31 4
Front 4
Z46032353
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 284.3 · logP 3.31 · TPSA 55.8
 		49.3 0.45 4.8390 -0.8100 5 18.54 284.3 3.31 55.8 1.884 0.59 0.73 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 18.5
T10
T10
 32 4
Front 4
Z49549408
well-buried hydrophobics, reasonable synthesis profile
MW 278.7 · logP 2.90 · TPSA 85.1
 		48.4 0.63 2.4626 -1.1174 7 22.81 278.7 2.90 85.1 2.263 0.52 0.63 0 0 0.40 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 22.8
T10
T10
 33 4
Front 4
Z49712358
reasonable synthesis profile
MW 277.3 · logP 3.78 · TPSA 57.5
 		47.2 0.54 4.7957 -1.1341 8 24.64 277.3 3.78 57.5 2.113 0.55 0.59 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 24.6
T10
T10
 34 4
Front 4
Z49547116
native-like contacts, reasonable synthesis profile
MW 310.1 · logP 2.86 · TPSA 74.6
 		47.1 0.53 4.4182 -1.0602 8 7.92 310.1 2.86 74.6 2.236 0.47 0.65 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 12 protein contact clashes
T10
T10
 35 4
Front 4
Z25218864
native-like contacts, reasonable synthesis profile
MW 398.4 · logP 2.60 · TPSA 101.1
 		44.9 0.54 5.7068 -1.0462 14 27.25 398.4 2.60 101.1 2.478 0.41 0.88 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 27.3
T10
T10
 36 4
Front 4
OHD_Leishmania_259
native-like contacts, reasonable synthesis profile
MW 286.3 · logP 3.07 · TPSA 91.5
 		43.4 0.64 3.1438 -1.2567 9 17.48 286.3 3.07 91.5 2.515 0.27 0.79 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 17.5
T10
T10
 37 4
Front 4
Z46033738
reasonable synthesis profile
MW 292.3 · logP 3.93 · TPSA 57.5
 		41.1 0.55 2.7692 -0.7901 13 8.98 292.3 3.93 57.5 2.282 0.59 0.27 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T10
T10
 38 4
Front 4
MK6
100% of hydrophobic surface is solvent-exposed (21/21 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
MW 340.4 · logP 4.49 · TPSA 58.9
 		34.1 0.56 2.9876 -0.8010 21 12.60 340.4 4.49 58.9 3.367 0.51 0.29 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 12.6
T10
T10
 39 5
Front 5
Z381095742
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 263.3 · logP 1.91 · TPSA 69.4
 		52.4 0.58 3.7773 -1.2257 7 19.85 263.3 1.91 69.4 1.456 0.59 0.83 0 0 0.92 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 19.8
T10
T10
 40 5
Front 5
Z56792679
native-like contacts, reasonable synthesis profile
MW 283.3 · logP 2.99 · TPSA 79.9
 		49.8 0.56 3.4725 -1.0031 8 15.06 283.3 2.99 79.9 2.289 0.52 0.85 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 15.1
T10
T10
 41 5
Front 5
Z18922445
native-like contacts, reasonable synthesis profile
MW 288.3 · logP 2.95 · TPSA 44.8
 		48.9 0.53 4.4470 -1.0766 8 11.96 288.3 2.95 44.8 1.857 0.59 0.66 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes
T10
T10
 42 5
Front 5
Z49615969
native-like contacts, reasonable synthesis profile
MW 282.3 · logP 3.28 · TPSA 61.7
 		48.8 0.59 3.6420 -1.2287 11 18.21 282.3 3.28 61.7 1.832 0.59 0.81 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T10
T10
 43 5
Front 5
Z49615787
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 276.2 · logP 1.55 · TPSA 115.1
 		46.9 0.51 5.6907 -1.3518 6 52.55 276.2 1.55 115.1 2.599 0.61 0.82 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 52.5
T10
T10
 44 5
Front 5
Z56932065
well-buried hydrophobics
MW 376.5 · logP 1.67 · TPSA 92.0
 		46.4 0.61 2.7968 -1.0296 7 33.49 376.5 1.67 92.0 3.622 0.55 0.63 0 0 0.41 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 33.5
T10
T10
 45 5
Front 5
OHD_TbNat_2
native-like contacts, reasonable synthesis profile
MW 340.4 · logP 3.91 · TPSA 98.0
 		44.9 0.55 3.9470 -0.9828 13 14.98 340.4 3.91 98.0 2.661 0.52 0.76 0 0 0.38 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 15.0
T10
T10
 46 5
Front 5
Z49907521
native-like contacts, reasonable synthesis profile
MW 325.4 · logP 3.81 · TPSA 62.5
 		44.3 0.59 3.1805 -1.0224 10 30.27 325.4 3.81 62.5 2.497 0.44 0.69 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 30.3
T10
T10
 47 5
Front 5
Z56920485
reasonable synthesis profile
MW 347.4 · logP 3.09 · TPSA 90.3
 		42.4 0.59 2.8903 -0.9172 11 26.25 347.4 3.09 90.3 3.026 0.44 0.59 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 26.3
T10
T10
 48 5
Front 5
OHD_TbNat_137
native-like contacts
MW 374.4 · logP 1.99 · TPSA 102.3
 		42.4 0.51 4.5557 -0.9098 14 13.49 374.4 1.99 102.3 4.146 0.55 0.73 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 13.5
T10
T10
 50 5
Front 5
Z49638306
native-like contacts, reasonable synthesis profile
MW 398.4 · logP 3.86 · TPSA 107.7
 		39.2 0.30 7.3664 -0.6298 9 15.33 398.4 3.86 107.7 2.354 0.41 0.73 0 0 0.36 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 15 protein contact clashes; moderate strain Δ 15.3
T11
T11
 1 1
Front 1 (non-dominated)
ulfkktlib_3143
strong docking, well-buried hydrophobics, clean safety profile
MW 218.3 · logP -2.71 · TPSA 53.3
 		70.0 0.92 0.2912 -1.9420 0 8.14 218.3 -2.71 53.3 4.786 0.84 0.54 0 0 0.23 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, geometry warning; 4 clashes; 4 protein contact clashes
T11
T11
 2 2
Front 2
Z57170671
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 262.3 · logP 1.95 · TPSA 72.2
 		58.3 0.67 2.1621 -1.3854 0 7.05 262.3 1.95 72.2 1.533 0.59 0.72 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T11
T11
 3 2
Front 2
TC287
well-buried hydrophobics, clean safety profile, reasonable synthesis profile
MW 235.3 · logP -0.33 · TPSA 98.8
 		57.1 0.70 1.3613 -1.3437 0 15.82 235.3 -0.33 98.8 3.110 0.76 0.58 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 5 protein contact clashes; moderate strain Δ 15.8
T11
T11
 4 2
Front 2
Z27682747
well-buried hydrophobics, reasonable synthesis profile
MW 296.4 · logP 1.58 · TPSA 89.3
 		57.0 0.68 1.5138 -1.2825 0 8.69 296.4 1.58 89.3 1.830 0.61 0.62 0 0 0.90 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T11
T11
 5 2
Front 2
ulfkktlib_2667
well-buried hydrophobics, reasonable synthesis profile
MW 306.2 · logP 3.56 · TPSA 23.5
 		50.4 0.55 3.7391 -1.3020 0 7.81 306.2 3.56 23.5 2.447 0.47 0.58 0 0 0.87 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes
T11
T11
 6 2
Front 2
Z56757587
well-buried hydrophobics, reasonable synthesis profile
MW 318.1 · logP 4.52 · TPSA 61.6
 		48.4 0.53 2.6073 -0.9508 0 6.00 318.1 4.52 61.6 2.376 0.40 0.53 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T11
T11
 7 3
Front 3
Z53223394
well-buried hydrophobics, clean safety profile, reasonable synthesis profile
MW 312.4 · logP 0.32 · TPSA 118.0
 		55.3 0.67 1.8361 -1.2718 1 14.72 312.4 0.32 118.0 2.865 0.76 0.62 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; moderate strain Δ 14.7
T11
T11
 8 3
Front 3
Z46095146
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 268.3 · logP 2.76 · TPSA 66.8
 		51.9 0.47 3.5341 -0.9790 0 8.35 268.3 2.76 66.8 2.272 0.59 0.72 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T11
T11
 9 3
Front 3
Z57176222
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 302.2 · logP 1.99 · TPSA 131.4
 		51.4 0.60 2.8775 -1.2181 0 9.81 302.2 1.99 131.4 2.545 0.45 0.66 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes
T11
T11
 10 3
Front 3
ulfkktlib_188
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 339.5 · logP 3.68 · TPSA 70.9
 		50.3 0.60 2.2034 -1.0785 0 13.56 339.5 3.68 70.9 3.125 0.44 0.72 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; moderate strain Δ 13.6
T11
T11
 11 3
Front 3
ulfkktlib_1321
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 341.8 · logP 3.20 · TPSA 67.2
 		50.3 0.51 3.3078 -0.9725 0 11.40 341.8 3.20 67.2 2.099 0.44 0.74 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T11
T11
 12 3
Front 3
Z275022726
well-buried hydrophobics, reasonable synthesis profile
MW 333.4 · logP 3.39 · TPSA 97.9
 		49.5 0.65 2.8550 -1.0914 0 37.12 333.4 3.39 97.9 3.107 0.44 0.64 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 2 clashes; 4 protein contact clashes; very favorable intra outlier; high strain Δ 37.1
T11
T11
 13 3
Front 3
KB_Leish_55
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 339.8 · logP 4.02 · TPSA 55.6
 		48.3 0.58 1.8666 -0.9350 2 8.42 339.8 4.02 55.6 2.522 0.44 0.70 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T11
T11
 14 4
Front 4
Z334929348
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 347.2 · logP 2.96 · TPSA 92.4
 		50.2 0.54 3.2805 -1.1436 0 11.56 347.2 2.96 92.4 2.063 0.44 0.67 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes
T11
T11
 15 4
Front 4
KB_HAT_83
well-buried hydrophobics
MW 325.4 · logP 0.72 · TPSA 103.1
 		49.2 0.60 2.0903 -1.0285 0 14.63 325.4 0.72 103.1 3.918 0.58 0.50 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.6
T11
T11
 16 4
Front 4
Z30857987
reasonable synthesis profile
MW 352.8 · logP 1.89 · TPSA 89.3
 		45.9 0.58 2.5035 -1.1031 3 9.77 352.8 1.89 89.3 1.746 0.52 0.51 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T11
T11
 17 4
Front 4
Z45925616
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 406.9 · logP 5.83 · TPSA 62.2
 		40.2 0.44 3.6899 -0.8016 0 10.22 406.9 5.83 62.2 2.301 0.03 0.70 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes
T11
T11
 18 4
Front 4
Z45884652
well-buried hydrophobics, reasonable synthesis profile
MW 314.4 · logP 2.49 · TPSA 42.5
 		40.0 0.55 2.8013 -1.0505 1 14.40 314.4 2.49 42.5 2.456 0.41 0.26 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 14.4
T11
T11
 19 4
Front 4
OHD_Leishmania_403
Hydrophobic burial looks adequate: 13% exposed (4/30 atoms). No penalty flagged.
MW 468.7 · logP 6.09 · TPSA 66.8
 		35.8 0.46 3.0872 -0.6643 4 21.75 468.7 6.09 66.8 5.436 0.14 0.44 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 21.7
T11
T11
 20 5
Front 5
Z30857856
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 324.4 · logP 1.30 · TPSA 89.3
 		50.9 0.55 3.6696 -1.3016 1 13.02 324.4 1.30 89.3 1.933 0.61 0.68 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 12 protein contact clashes; moderate strain Δ 13.0
T11
T11
 21 5
Front 5
TC323
well-buried hydrophobics, reasonable synthesis profile
MW 291.4 · logP 1.06 · TPSA 85.1
 		50.4 0.54 3.8878 -1.3262 1 9.86 291.4 1.06 85.1 1.854 0.61 0.58 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes
T11
T11
 22 5
Front 5
TC325
well-buried hydrophobics, reasonable synthesis profile
MW 321.4 · logP 0.65 · TPSA 86.0
 		48.4 0.54 3.0526 -1.1388 1 11.32 321.4 0.65 86.0 2.740 0.65 0.47 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T11
T11
 23 5
Front 5
KB_Leish_101
well-buried hydrophobics, native-like contacts
MW 341.5 · logP 2.23 · TPSA 70.9
 		46.5 0.56 2.9713 -1.0567 0 20.48 341.5 2.23 70.9 4.781 0.44 0.68 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 20.5
T11
T11
 24 5
Front 5
OHD_Leishmania_466
well-buried hydrophobics
MW 319.4 · logP 2.43 · TPSA 46.0
 		44.3 0.48 3.0304 -0.8870 0 12.82 319.4 2.43 46.0 4.228 0.44 0.57 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 12.8
T11
T11
 25 5
Front 5
ulfkktlib_1310
native-like contacts, reasonable synthesis profile
MW 308.3 · logP 1.95 · TPSA 80.0
 		37.6 0.45 3.2513 -0.8473 7 10.60 308.3 1.95 80.0 2.211 0.52 0.67 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T11
T11
 26 6
Front 6
Z45614029
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 330.4 · logP 1.27 · TPSA 106.3
 		53.3 0.53 4.0502 -1.2833 0 17.80 330.4 1.27 106.3 1.716 0.64 0.74 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 10 protein contact clashes; moderate strain Δ 17.8
T11
T11
 27 6
Front 6
Z56785135
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 272.3 · logP 2.25 · TPSA 73.1
 		49.3 0.46 4.0050 -1.0770 0 16.12 272.3 2.25 73.1 2.628 0.59 0.70 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 12 protein contact clashes; moderate strain Δ 16.1
T11
T11
 28 6
Front 6
KB_chagas_203
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 334.4 · logP 2.99 · TPSA 70.7
 		48.3 0.48 2.7135 -0.8523 0 14.07 334.4 2.99 70.7 2.479 0.47 0.76 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 14.1
T11
T11
 29 6
Front 6
Z57906434
well-buried hydrophobics, reasonable synthesis profile
MW 372.4 · logP 2.94 · TPSA 102.4
 		45.4 0.52 2.7345 -0.9723 1 12.25 372.4 2.94 102.4 2.206 0.41 0.61 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 12.3
T11
T11
 30 6
Front 6
TC490
well-buried hydrophobics
MW 394.5 · logP 3.58 · TPSA 92.4
 		41.6 0.53 2.8406 -0.9185 2 16.35 394.5 3.58 92.4 3.774 0.41 0.56 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 16.3
T11
T11
 31 6
Front 6
Z27666442
well-buried hydrophobics, reasonable synthesis profile
MW 440.9 · logP 3.72 · TPSA 98.4
 		40.9 0.35 5.0198 -0.7871 1 15.29 440.9 3.72 98.4 2.614 0.41 0.64 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 15.3
T11
T11
 32 6
Front 6
Z89541367
well-buried hydrophobics, reasonable synthesis profile
MW 361.4 · logP 3.22 · TPSA 74.8
 		39.4 0.27 6.2831 -0.8346 1 12.90 361.4 3.22 74.8 2.697 0.44 0.64 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 16 protein contact clashes; moderate strain Δ 12.9
T11
T11
 33 6
Front 6
ulfkktlib_902
well-buried hydrophobics, reasonable synthesis profile
MW 397.5 · logP 2.44 · TPSA 78.5
 		37.3 0.37 4.9929 -0.8532 2 16.15 397.5 2.44 78.5 2.329 0.38 0.60 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 16.2
T11
T11
 34 6
Front 6
MK217
well-buried hydrophobics
MW 426.5 · logP 4.61 · TPSA 95.7
 		36.3 0.36 5.0227 -0.8579 1 14.06 426.5 4.61 95.7 3.566 0.23 0.60 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 14.1
T11
T11
 35 6
Front 6
MK155
Hydrophobic burial looks adequate: 22% exposed (5/23 atoms). No penalty flagged.
MW 410.5 · logP 4.14 · TPSA 108.8
 		31.3 0.37 4.5857 -0.8151 5 11.01 410.5 4.14 108.8 3.506 0.30 0.53 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes
T11
T11
 36 7
Front 7
Z27682886
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 308.3 · logP 1.65 · TPSA 89.3
 		50.1 0.46 4.3334 -1.1636 0 15.81 308.3 1.65 89.3 1.626 0.58 0.72 0 0 0.90 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes; moderate strain Δ 15.8
T11
T11
 37 7
Front 7
Z32269704
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 294.3 · logP 2.17 · TPSA 86.9
 		47.5 0.51 3.2853 -1.0624 1 18.60 294.3 2.17 86.9 2.057 0.52 0.66 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 18.6
T11
T11
 38 7
Front 7
Z16042352
well-buried hydrophobics, reasonable synthesis profile
MW 321.4 · logP 3.20 · TPSA 61.1
 		46.3 0.51 4.0924 -1.1998 0 18.62 321.4 3.20 61.1 2.458 0.44 0.62 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 11 protein contact clashes; moderate strain Δ 18.6
T11
T11
 39 7
Front 7
MK65
native-like contacts, reasonable synthesis profile
MW 338.5 · logP 4.01 · TPSA 79.4
 		43.1 0.52 3.2099 -1.0952 3 20.53 338.5 4.01 79.4 3.189 0.52 0.69 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes; high strain Δ 20.5
T11
T11
 40 7
Front 7
Z1213669791
well-buried hydrophobics, reasonable synthesis profile
MW 462.9 · logP 2.71 · TPSA 124.6
 		41.5 0.42 4.2633 -0.8011 1 18.81 462.9 2.71 124.6 2.367 0.34 0.62 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 18.8
T11
T11
 41 7
Front 7
Z56174642
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 328.4 · logP 3.93 · TPSA 70.9
 		41.3 0.29 6.2753 -0.9379 0 18.14 328.4 3.93 70.9 2.774 0.44 0.70 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 12 protein contact clashes; moderate strain Δ 18.1
T11
T11
 42 7
Front 7
Z25215898
well-buried hydrophobics, reasonable synthesis profile
MW 409.5 · logP 2.95 · TPSA 92.5
 		40.0 0.44 3.5784 -0.8409 2 15.97 409.5 2.95 92.5 2.203 0.37 0.53 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 16.0
T11
T11
 43 7
Front 7
KB_HAT_57
well-buried hydrophobics
MW 355.5 · logP 2.56 · TPSA 55.9
 		39.5 0.48 3.3656 -0.8968 2 19.51 355.5 2.56 55.9 3.292 0.44 0.42 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 19.5
T11
T11
 44 8
Front 8
Z45614013
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 312.4 · logP 1.13 · TPSA 106.3
 		51.8 0.50 4.2060 -1.2734 0 18.15 312.4 1.13 106.3 1.643 0.64 0.72 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 12 protein contact clashes; moderate strain Δ 18.1
T11
T11
 45 8
Front 8
ulfkktlib_2296
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 267.3 · logP 1.97 · TPSA 66.6
 		48.4 0.45 4.3481 -1.1315 0 19.30 267.3 1.97 66.6 2.111 0.55 0.72 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; moderate strain Δ 19.3
T11
T11
 46 8
Front 8
Z73416904
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 442.5 · logP 0.80 · TPSA 121.5
 		46.0 0.38 5.2788 -0.9014 1 18.53 442.5 0.80 121.5 2.271 0.58 0.75 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 18.5
T11
T11
 47 8
Front 8
Z123660746
well-buried hydrophobics, reasonable synthesis profile
MW 360.4 · logP 1.69 · TPSA 95.7
 		43.7 0.29 6.4115 -0.9709 0 18.27 360.4 1.69 95.7 1.798 0.61 0.56 0 0 0.87 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 14 protein contact clashes; moderate strain Δ 18.3
T11
T11
 48 8
Front 8
Z56838410
reasonable synthesis profile
MW 404.5 · logP 4.07 · TPSA 69.6
 		31.6 0.50 2.8321 -0.8917 5 17.52 404.5 4.07 69.6 2.311 0.16 0.64 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 17.5
T11
T11
 49 8
Front 8
OSA_Lib_316
Hydrophobic burial looks adequate: 21% exposed (6/29 atoms). No penalty flagged.
MW 427.6 · logP 2.76 · TPSA 44.1
 		31.5 0.42 3.7974 -0.7174 6 20.07 427.6 2.76 44.1 5.217 0.44 0.65 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 20.1
T11
T11
 50 8
Front 8
Z56789391
native-like contacts, reasonable synthesis profile
MW 328.3 · logP 2.78 · TPSA 102.2
 		29.0 0.41 4.4752 -0.9859 9 16.62 328.3 2.78 102.2 2.464 0.37 0.69 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 16.6
T12
T12
 1 1
Front 1 (non-dominated)
Z49718975
strong docking, well-buried hydrophobics, native-like contacts
MW 264.7 · logP 1.99 · TPSA 90.6
 		62.3 0.85 3.1295 -1.5476 0 14.02 264.7 1.99 90.6 2.445 0.55 0.74 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 14.0
T12
T12
 2 1
Front 1 (non-dominated)
Z56831105
strong docking, well-buried hydrophobics, native-like contacts
MW 330.8 · logP 4.40 · TPSA 59.1
 		57.8 0.87 1.6694 -1.2690 2 15.29 330.8 4.40 59.1 2.683 0.44 0.65 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 15.3
T12
T12
 3 1
Front 1 (non-dominated)
Z53787229
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 321.4 · logP 4.33 · TPSA 61.5
 		56.9 0.74 2.4317 -1.0933 1 13.42 321.4 4.33 61.5 2.153 0.44 0.72 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T12
T12
 4 1
Front 1 (non-dominated)
OHD_Leishmania_93
well-buried hydrophobics
MW 287.3 · logP 0.75 · TPSA 62.2
 		55.3 0.72 2.4957 -1.0878 0 15.41 287.3 0.75 62.2 4.165 0.67 0.42 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 15.4
T12
T12
 5 1
Front 1 (non-dominated)
Z25403962
native-like contacts, reasonable synthesis profile
MW 324.4 · logP 4.45 · TPSA 61.6
 		54.2 0.73 4.6400 -1.3339 6 6.31 324.4 4.45 61.6 2.028 0.37 0.85 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 13 protein contact clashes
T12
T12
 6 1
Front 1 (non-dominated)
Z25399134
native-like contacts, reasonable synthesis profile
MW 310.4 · logP 3.20 · TPSA 70.7
 		52.8 0.74 3.0023 -1.1783 7 12.15 310.4 3.20 70.7 2.071 0.44 0.82 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 12.2
T12
T12
 7 1
Front 1 (non-dominated)
Z19048195
native-like contacts, reasonable synthesis profile
MW 360.5 · logP 3.59 · TPSA 80.1
 		51.1 0.74 4.2573 -1.2627 8 17.39 360.5 3.59 80.1 2.176 0.41 0.77 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 13 protein contact clashes; moderate strain Δ 17.4
T12
T12
 8 1
Front 1 (non-dominated)
Z89541367
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 361.4 · logP 3.22 · TPSA 74.8
 		50.7 0.64 2.8117 -0.8763 4 11.93 361.4 3.22 74.8 2.697 0.44 0.72 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T12
T12
 9 1
Front 1 (non-dominated)
Z51712868
well-buried hydrophobics, reasonable synthesis profile
MW 345.4 · logP 3.88 · TPSA 81.2
 		48.3 0.59 5.0209 -1.0567 3 13.63 345.4 3.88 81.2 2.525 0.41 0.57 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 13.6
T12
T12
 10 1
Front 1 (non-dominated)
6FXS
well-buried hydrophobics, native-like contacts
MW 258.1 · logP -2.39 · TPSA 164.1
 		46.7 0.00 - - 0 - 258.1 -2.39 164.1 4.789 0.49 1.00 0 0 0.29 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Native reference ligand
T12
T12
 11 1
Front 1 (non-dominated)
Z56908735
well-buried hydrophobics, reasonable synthesis profile
MW 432.0 · logP 5.94 · TPSA 72.5
 		45.2 0.62 4.3822 -0.9771 0 12.59 432.0 5.94 72.5 2.392 0.03 0.57 0 0 0.34 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 11 protein contact clashes; moderate strain Δ 12.6
T12
T12
 12 2
Front 2
Z56802793
strong docking, well-buried hydrophobics, native-like contacts
MW 294.4 · logP 3.38 · TPSA 46.5
 		60.7 0.81 1.8078 -1.2927 0 14.31 294.4 3.38 46.5 2.495 0.55 0.76 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 14.3
T12
T12
 13 2
Front 2
Z56851176
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 382.5 · logP 2.28 · TPSA 80.2
 		54.8 0.72 3.1504 -1.1130 1 15.80 382.5 2.28 80.2 2.404 0.44 0.65 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 15.8
T12
T12
 14 2
Front 2
KB_Leish_47
native-like contacts, reasonable synthesis profile
MW 337.8 · logP 3.36 · TPSA 87.6
 		47.9 0.65 4.2980 -1.0966 8 11.11 337.8 3.36 87.6 2.664 0.41 0.78 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 11 protein contact clashes
T12
T12
 15 3
Front 3
Z49719002
strong docking, well-buried hydrophobics, native-like contacts
MW 280.7 · logP 1.69 · TPSA 110.9
 		59.5 0.76 3.5497 -1.4285 0 13.90 280.7 1.69 110.9 2.708 0.55 0.82 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 13.9
T12
T12
 16 3
Front 3
Z169788636
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 333.4 · logP 2.66 · TPSA 74.8
 		53.1 0.66 2.9230 -0.9633 1 14.34 333.4 2.66 74.8 2.567 0.44 0.67 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 14.3
T12
T12
 17 3
Front 3
Z19657014
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 360.8 · logP 2.83 · TPSA 85.6
 		52.8 0.68 3.7203 -1.1754 1 16.04 360.8 2.83 85.6 2.562 0.41 0.72 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 16.0
T12
T12
 18 3
Front 3
Z45290023
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 359.5 · logP 3.03 · TPSA 74.1
 		52.6 0.72 4.0876 -1.2570 4 23.68 359.5 3.03 74.1 2.196 0.47 0.73 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 23.7
T12
T12
 19 3
Front 3
Z49891479
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 340.4 · logP 3.34 · TPSA 79.6
 		51.1 0.58 4.2186 -0.9909 0 20.33 340.4 3.34 79.6 2.479 0.41 0.73 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 20.3
T12
T12
 20 3
Front 3
KB_Leish_49
native-like contacts, reasonable synthesis profile
MW 317.4 · logP 2.91 · TPSA 87.6
 		48.2 0.64 4.4013 -1.1182 8 10.53 317.4 2.91 87.6 2.533 0.41 0.82 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes
T12
T12
 21 3
Front 3
Z45872774
reasonable synthesis profile
MW 399.9 · logP 2.31 · TPSA 65.8
 		45.8 0.68 3.2473 -1.0599 6 19.12 399.9 2.31 65.8 2.148 0.41 0.62 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 19.1
T12
T12
 22 4
Front 4
Z1532718971
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 357.2 · logP 2.33 · TPSA 68.3
 		53.7 0.66 4.3375 -1.2599 1 24.99 357.2 2.33 68.3 2.010 0.47 0.75 0 0 0.89 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.0
T12
T12
 23 4
Front 4
OHD_TC1_122
strong docking, well-buried hydrophobics, native-like contacts
MW 240.3 · logP 1.43 · TPSA 67.7
 		53.6 0.75 3.3543 -1.4479 1 30.66 240.3 1.43 67.7 3.602 0.61 0.68 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 30.7
T12
T12
 24 4
Front 4
Z46095617
well-buried hydrophobics, reasonable synthesis profile
MW 286.3 · logP 2.45 · TPSA 93.3
 		52.2 0.61 3.8862 -1.1223 0 17.06 286.3 2.45 93.3 2.291 0.55 0.61 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 17.1
T12
T12
 25 4
Front 4
Z56911531
well-buried hydrophobics, reasonable synthesis profile
MW 347.4 · logP 2.81 · TPSA 90.3
 		49.7 0.66 3.5280 -1.0358 1 22.48 347.4 2.81 90.3 2.994 0.41 0.51 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 22.5
T12
T12
 26 4
Front 4
Z49894309
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 354.4 · logP 3.73 · TPSA 79.6
 		49.2 0.51 5.1055 -0.9897 0 25.62 354.4 3.73 79.6 2.506 0.41 0.81 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 25.6
T12
T12
 27 4
Front 4
KB_chagas_219
well-buried hydrophobics, native-like contacts
MW 401.4 · logP 2.59 · TPSA 63.3
 		45.6 0.51 5.6424 -0.9682 0 27.04 401.4 2.59 63.3 4.349 0.33 0.77 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 27.0
T12
T12
 28 4
Front 4
Z46033750
native-like contacts, reasonable synthesis profile
MW 352.4 · logP 3.94 · TPSA 76.0
 		42.6 0.61 2.6892 -0.7964 13 19.18 352.4 3.94 76.0 2.395 0.55 0.68 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 19.2
T12
T12
 29 4
Front 4
KB_chagas_214
well-buried hydrophobics
MW 414.4 · logP 2.98 · TPSA 80.0
 		40.6 0.42 5.3409 -0.7404 2 16.90 414.4 2.98 80.0 3.544 0.26 0.63 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 16.9
T12
T12
 30 4
Front 4
Z27116094
reasonable synthesis profile
MW 482.6 · logP 3.01 · TPSA 99.7
 		34.2 0.46 4.9060 -0.6697 10 23.03 482.6 3.01 99.7 3.046 0.26 0.56 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 23.0
T12
T12
 31 5
Front 5
Z184977544
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 339.4 · logP 1.73 · TPSA 104.2
 		53.8 0.60 4.6803 -1.1056 1 18.43 339.4 1.73 104.2 2.099 0.55 0.75 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 18.4
T12
T12
 32 5
Front 5
NMT-TY0563
well-buried hydrophobics, reasonable synthesis profile
MW 355.4 · logP 0.77 · TPSA 149.9
 		49.2 0.61 3.5283 -1.0103 2 31.25 355.4 0.77 149.9 2.478 0.51 0.63 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 31.3
T12
T12
 33 5
Front 5
Z45635483
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 368.5 · logP 2.43 · TPSA 106.3
 		48.5 0.61 4.5837 -1.1516 3 24.73 368.5 2.43 106.3 1.935 0.44 0.69 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 24.7
T12
T12
 34 5
Front 5
TC107
well-buried hydrophobics
MW 352.5 · logP 3.81 · TPSA 47.3
 		48.0 0.63 2.2522 -0.7800 4 20.08 352.5 3.81 47.3 3.949 0.59 0.51 0 0 0.91 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 20.1
T12
T12
 35 5
Front 5
Z44349751
native-like contacts, reasonable synthesis profile
MW 361.8 · logP 2.53 · TPSA 113.0
 		45.2 0.65 5.2066 -1.3120 10 19.15 361.8 2.53 113.0 2.083 0.44 0.79 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 12 protein contact clashes; moderate strain Δ 19.2
T12
T12
 36 5
Front 5
OHD_TbNat_137
native-like contacts
MW 374.4 · logP 1.99 · TPSA 102.3
 		44.6 0.53 3.2913 -0.7274 6 15.30 374.4 1.99 102.3 4.146 0.55 0.67 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T12
T12
 37 5
Front 5
KB_Leish_190
well-buried hydrophobics, reasonable synthesis profile
MW 426.5 · logP 3.48 · TPSA 102.3
 		44.2 0.52 5.2040 -0.9456 3 18.98 426.5 3.48 102.3 2.611 0.37 0.58 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 19.0
T12
T12
 38 5
Front 5
Z27390254
native-like contacts, reasonable synthesis profile
MW 324.3 · logP 2.55 · TPSA 99.6
 		44.0 0.64 3.4941 -1.0817 9 21.49 324.3 2.55 99.6 2.465 0.41 0.79 0 0 0.38 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 21.5
T12
T12
 39 5
Front 5
Z56175984
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 410.3 · logP 5.20 · TPSA 71.2
 		42.0 0.58 4.5286 -1.0054 1 23.53 410.3 5.20 71.2 2.912 0.00 0.69 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 23.5
T12
T12
 40 5
Front 5
Z275025498
native-like contacts, reasonable synthesis profile
MW 429.9 · logP 4.21 · TPSA 102.0
 		41.9 0.62 4.6289 -1.0479 7 21.67 429.9 4.21 102.0 2.785 0.19 0.74 0 0 0.28 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 21.7
T12
T12
 41 5
Front 5
Z56175908
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 365.8 · logP 5.09 · TPSA 71.2
 		41.4 0.52 5.6252 -1.0273 1 22.87 365.8 5.09 71.2 2.816 0.07 0.67 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 22.9
T12
T12
 42 5
Front 5
Z56175938
well-buried hydrophobics, reasonable synthesis profile
MW 361.8 · logP 5.19 · TPSA 58.0
 		31.5 0.19 8.6646 -0.7515 0 28.13 361.8 5.19 58.0 2.714 0.07 0.61 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 17 protein contact clashes; high strain Δ 28.1
T12
T12
 43 6
Front 6
Z56795021
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 332.4 · logP 3.83 · TPSA 84.1
 		49.4 0.59 4.5838 -1.0430 1 25.00 332.4 3.83 84.1 2.951 0.41 0.70 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 25.0
T12
T12
 44 6
Front 6
Z49597035
reasonable synthesis profile
MW 437.9 · logP 2.22 · TPSA 108.3
 		44.7 0.54 5.1767 -0.9046 5 30.94 437.9 2.22 108.3 2.302 0.41 0.64 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 30.9
T12
T12
 45 6
Front 6
Z56853873
well-buried hydrophobics, reasonable synthesis profile
MW 416.5 · logP 2.68 · TPSA 80.2
 		43.8 0.51 6.0211 -1.0318 4 25.46 416.5 2.68 80.2 2.238 0.37 0.63 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 25.5
T12
T12
 46 6
Front 6
Z26394837
native-like contacts, reasonable synthesis profile
MW 368.4 · logP 2.08 · TPSA 94.3
 		42.8 0.61 3.7474 -0.9786 9 26.68 368.4 2.08 94.3 2.736 0.44 0.72 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 26.7
T12
T12
 47 6
Front 6
Z1521553597
well-buried hydrophobics
MW 427.5 · logP 1.66 · TPSA 85.6
 		42.1 0.39 6.6163 -0.8493 1 20.85 427.5 1.66 85.6 4.280 0.58 0.43 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 20.8
T12
T12
 48 6
Front 6
Z56071437
native-like contacts, reasonable synthesis profile
MW 500.5 · logP 5.50 · TPSA 87.3
 		31.3 0.50 4.6164 -0.7503 9 24.91 500.5 5.50 87.3 2.274 0.00 0.69 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 24.9
T12
T12
 49 7
Front 7
TC233
well-buried hydrophobics, native-like contacts, clean safety profile
MW 456.6 · logP -0.68 · TPSA 80.4
 		51.6 0.46 5.8326 -0.8508 1 27.43 456.6 -0.68 80.4 4.488 0.84 0.71 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 27.4
T12
T12
 50 7
Front 7
Z49605060
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 389.4 · logP 2.22 · TPSA 122.8
 		47.5 0.58 4.2067 -0.9819 4 20.37 389.4 2.22 122.8 2.522 0.41 0.80 0 0 0.31 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 20.4
T13
T13
 1 1
Front 1 (non-dominated)
ulfkktlib_1088
strong docking, well-buried hydrophobics, clean safety profile
MW 156.2 · logP -1.11 · TPSA 93.6
 		73.6 0.93 -0.3176 -2.5139 1 19.01 156.2 -1.11 93.6 3.758 0.90 0.60 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
5 protein contact clashes; moderate strain Δ 19.0
T13
T13
 2 1
Front 1 (non-dominated)
TC89
well-buried hydrophobics
MW 429.6 · logP 3.56 · TPSA 91.4
 		48.7 0.45 4.3687 -0.7445 3 25.37 429.6 3.56 91.4 4.540 0.52 0.50 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 25.4
T13
T13
 3 1
Front 1 (non-dominated)
OHD_ACDS_26
well-buried hydrophobics, reasonable synthesis profile
MW 434.2 · logP 4.55 · TPSA 59.2
 		47.4 0.66 1.1062 -1.1761 0 10.57 434.2 4.55 59.2 2.985 0.18 0.55 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T13
T13
 5 2
Front 2
NMT-TY0555
well-buried hydrophobics, reasonable synthesis profile
MW 296.3 · logP -0.68 · TPSA 170.0
 		52.0 0.61 3.3720 -1.4439 0 36.35 296.3 -0.68 170.0 2.520 0.66 0.63 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 36.4
T13
T13
 6 2
Front 2
Z57183373
well-buried hydrophobics, reasonable synthesis profile
MW 286.2 · logP 2.28 · TPSA 111.1
 		50.9 0.57 3.3145 -1.2530 0 21.02 286.2 2.28 111.1 2.375 0.49 0.62 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 21.0
T13
T13
 7 2
Front 2
KB_Leish_114
well-buried hydrophobics
MW 443.5 · logP 2.83 · TPSA 114.3
 		46.0 0.46 6.3079 -0.8256 0 33.17 443.5 2.83 114.3 3.575 0.37 0.64 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; very favorable intra outlier; high strain Δ 33.2
T13
T13
 12 2
Front 2
Z1213671973
well-buried hydrophobics, reasonable synthesis profile
MW 472.9 · logP 5.69 · TPSA 120.3
 		37.1 0.43 6.4504 -0.7814 1 14.97 472.9 5.69 120.3 2.436 0.00 0.46 0 0 0.26 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 14 protein contact clashes; moderate strain Δ 15.0
T13
T13
 13 3
Front 3
ulfkktlib_1087
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 246.3 · logP 0.55 · TPSA 82.6
 		53.3 0.67 2.6772 -1.6666 2 33.67 246.3 0.55 82.6 2.791 0.68 0.71 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 33.7
T13
T13
 14 3
Front 3
Z56911531
well-buried hydrophobics
MW 348.4 · logP 0.89 · TPSA 92.0
 		49.9 0.61 2.0036 -1.1581 1 25.09 348.4 0.89 92.0 3.601 0.58 0.57 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 25.1
T13
T13
 15 3
Front 3
KB_HAT_116
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 418.3 · logP 2.94 · TPSA 99.2
 		48.0 0.49 5.1868 -1.0577 0 21.93 418.3 2.94 99.2 2.795 0.41 0.67 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 21.9
T13
T13
 16 3
Front 3
OHD_Leishmania_93
well-buried hydrophobics, clean safety profile
MW 288.3 · logP -0.67 · TPSA 63.4
 		47.2 0.50 2.3060 -0.7939 2 14.48 288.3 -0.67 63.4 5.289 0.84 0.36 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 14.5
T13
T13
 17 3
Front 3
OHD_ACDS_25
well-buried hydrophobics, reasonable synthesis profile
MW 344.2 · logP 5.05 · TPSA 57.6
 		46.0 0.60 2.2007 -1.1523 1 13.37 344.2 5.05 57.6 2.481 0.25 0.59 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 13.4
T13
T13
 18 3
Front 3
Z1157836593
well-buried hydrophobics, reasonable synthesis profile
MW 401.3 · logP 4.84 · TPSA 55.2
 		42.6 0.58 2.5782 -1.1662 2 9.16 401.3 4.84 55.2 3.101 0.18 0.60 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T13
T13
 19 3
Front 3
ulfkktlib_188
reasonable synthesis profile
MW 339.5 · logP 3.68 · TPSA 70.9
 		40.7 0.61 2.0091 -1.1238 6 19.96 339.5 3.68 70.9 3.125 0.44 0.53 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 20.0
T13
T13
 22 3
Front 3
Z56932065
reasonable synthesis profile
MW 375.5 · logP 3.59 · TPSA 90.3
 		37.2 0.51 3.1658 -0.8069 5 27.72 375.5 3.59 90.3 3.031 0.41 0.32 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 27.7
T13
T13
 23 3
Front 3
OHD_Babesia_43
well-buried hydrophobics, reasonable synthesis profile
MW 487.8 · logP 6.43 · TPSA 71.5
 		35.0 0.39 5.3787 -0.6987 1 16.91 487.8 6.43 71.5 2.773 0.00 0.53 0 0 0.34 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T13
T13
 24 3
Front 3
Z56838410
reasonable synthesis profile
MW 404.5 · logP 4.07 · TPSA 69.6
 		32.1 0.51 3.3580 -0.8982 6 18.25 404.5 4.07 69.6 2.311 0.16 0.48 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 4 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T13
T13
 25 4
Front 4
Z56891526
clean safety profile
MW 280.3 · logP -0.53 · TPSA 92.0
 		46.9 0.56 3.0054 -1.1012 5 30.65 280.3 -0.53 92.0 3.788 0.78 0.57 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 30.7
T13
T13
 26 4
Front 4
Z19651549
well-buried hydrophobics, reasonable synthesis profile
MW 301.3 · logP 3.21 · TPSA 83.6
 		46.9 0.50 3.9924 -1.0892 2 15.95 301.3 3.21 83.6 2.149 0.52 0.59 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 15.9
T13
T13
 27 4
Front 4
Z49732247
well-buried hydrophobics, reasonable synthesis profile
MW 311.3 · logP 1.70 · TPSA 107.9
 		45.5 0.52 2.5582 -0.9319 1 16.47 311.3 1.70 107.9 2.498 0.55 0.29 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 16.5
T13
T13
 28 4
Front 4
NMT-TY0623
well-buried hydrophobics, reasonable synthesis profile
MW 429.5 · logP 2.54 · TPSA 144.0
 		39.7 0.50 4.2171 -0.9467 0 31.48 429.5 2.54 144.0 2.679 0.22 0.50 0 0 0.26 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 31.5
T13
T13
 30 4
Front 4
OHD_TbNat_133
50% of hydrophobic surface appears solvent-exposed (9/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
MW 344.3 · logP 2.08 · TPSA 106.2
 		35.9 0.48 3.8144 -0.9251 9 14.93 344.3 2.08 106.2 4.172 0.55 0.63 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 14.9
T13
T13
 31 4
Front 4
MK2
Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged.
MW 454.5 · logP 2.76 · TPSA 128.1
 		35.5 0.47 3.4981 -0.6842 6 21.12 454.5 2.76 128.1 3.350 0.34 0.53 0 0 0.26 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 21.1
T13
T13
 33 4
Front 4
KB_Leish_46
42% of hydrophobic surface appears solvent-exposed (10/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
MW 477.4 · logP 5.03 · TPSA 71.0
 		23.0 0.44 3.5835 -0.6547 10 15.65 477.4 5.03 71.0 3.448 0.00 0.51 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 15.6
T13
T13
 34 5
Front 5
KB_HAT_108
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 424.3 · logP 2.94 · TPSA 113.2
 		45.3 0.46 4.8711 -1.0377 1 18.75 424.3 2.94 113.2 2.542 0.41 0.65 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 18.8
T13
T13
 35 5
Front 5
Z56853835
well-buried hydrophobics, reasonable synthesis profile
MW 337.9 · logP 4.99 · TPSA 42.8
 		45.1 0.51 3.3165 -1.0367 1 20.07 337.9 4.99 42.8 2.359 0.40 0.54 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 20.1
T13
T13
 36 5
Front 5
KB_Leish_178
well-buried hydrophobics, reasonable synthesis profile
MW 492.0 · logP 3.06 · TPSA 85.9
 		42.9 0.48 4.3219 -0.8303 0 30.52 492.0 3.06 85.9 2.190 0.26 0.54 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 30.5
T13
T13
 37 5
Front 5
OHD_MAC_38
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 393.8 · logP 4.40 · TPSA 88.0
 		40.7 0.36 7.1093 -0.9529 0 25.28 393.8 4.40 88.0 2.507 0.22 0.71 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 14 protein contact clashes; high strain Δ 25.3
T13
T13
 38 5
Front 5
NMT-TY0655
well-buried hydrophobics, reasonable synthesis profile
MW 431.5 · logP 2.70 · TPSA 145.0
 		37.7 0.49 4.3710 -0.9495 0 32.92 431.5 2.70 145.0 3.080 0.22 0.39 0 0 0.16 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 32.9
T13
T13
 42 6
Front 6
NMT-TY0661
well-buried hydrophobics, reasonable synthesis profile
MW 337.4 · logP 0.83 · TPSA 136.3
 		47.9 0.50 4.2807 -1.1447 1 33.95 337.4 0.83 136.3 2.244 0.61 0.58 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 33.9
T13
T13
 43 6
Front 6
Z57387493
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 315.4 · logP 3.47 · TPSA 55.6
 		47.2 0.48 5.2095 -1.2053 1 24.52 315.4 3.47 55.6 1.959 0.44 0.73 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 24.5
T13
T13
 44 6
Front 6
Z49597668
well-buried hydrophobics, reasonable synthesis profile
MW 414.9 · logP 3.87 · TPSA 104.0
 		40.9 0.38 7.6201 -0.9638 2 32.52 414.9 3.87 104.0 2.415 0.37 0.63 0 0 0.36 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 32.5
T13
T13
 45 6
Front 6
OHD_MAC_34
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 407.8 · logP 3.67 · TPSA 128.4
 		40.7 0.35 7.1846 -0.9244 1 25.94 407.8 3.67 128.4 2.677 0.34 0.68 0 0 0.22 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 15 protein contact clashes; high strain Δ 25.9
T13
T13
 46 6
Front 6
Z32749009
well-buried hydrophobics, reasonable synthesis profile
MW 440.5 · logP 2.98 · TPSA 82.6
 		39.5 0.32 7.2227 -0.7224 1 29.49 440.5 2.98 82.6 1.991 0.37 0.51 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 29.5
T13
T13
 47 6
Front 6
Z49724748
reasonable synthesis profile
MW 425.3 · logP 3.43 · TPSA 102.2
 		39.4 0.50 4.0968 -0.9984 4 32.96 425.3 3.43 102.2 2.662 0.41 0.49 0 0 0.25 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 33.0
T13
T13
 48 6
Front 6
OHD_MAC_33
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 393.8 · logP 4.40 · TPSA 88.0
 		37.8 0.32 8.0039 -0.9658 1 22.07 393.8 4.40 88.0 2.558 0.22 0.67 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 18 protein contact clashes; high strain Δ 22.1
T14
T14
 1 1
Front 1 (non-dominated)
ulfkktlib_3513
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 191.3 · logP 1.55 · TPSA 43.8
 		59.3 0.92 1.2814 -1.8399 4 4.07 191.3 1.55 43.8 2.969 0.61 0.25 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes
T14
T14
 2 1
Front 1 (non-dominated)
ulfkktlib_2370
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 205.0 · logP -0.18 · TPSA 83.8
 		58.2 0.95 1.3287 -2.2101 4 15.82 205.0 -0.18 83.8 2.975 0.70 0.38 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 15.8
T14
T14
 3 1
Front 1 (non-dominated)
Z275022726
well-buried hydrophobics, reasonable synthesis profile
MW 333.4 · logP 3.39 · TPSA 97.9
 		56.5 0.70 1.9814 -1.0044 2 17.21 333.4 3.39 97.9 3.107 0.44 0.30 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 1 clash; 7 protein contact clashes; moderate strain Δ 17.2
T14
T14
 4 1
Front 1 (non-dominated)
Z85934155
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 271.1 · logP 2.08 · TPSA 59.6
 		55.2 0.79 2.0946 -1.5205 2 15.99 271.1 2.08 59.6 2.464 0.59 0.30 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 16.0
T14
T14
 5 1
Front 1 (non-dominated)
Z1069312128
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 190.2 · logP 1.03 · TPSA 62.0
 		54.8 0.81 1.8774 -1.6892 3 14.92 190.2 1.03 62.0 2.479 0.67 0.33 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 14.9
T14
T14
 6 1
Front 1 (non-dominated)
Z234853480
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 234.3 · logP 2.07 · TPSA 58.3
 		54.3 0.76 1.3337 -1.2443 0 16.36 234.3 2.07 58.3 2.679 0.59 0.33 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; moderate strain Δ 16.4
T14
T14
 7 1
Front 1 (non-dominated)
Z1255449978
strong docking, well-buried hydrophobics
MW 184.2 · logP -0.68 · TPSA 77.3
 		53.0 0.79 2.1632 -1.7693 1 23.84 184.2 -0.68 77.3 3.884 0.73 0.30 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 23.8
T14
T14
 8 1
Front 1 (non-dominated)
OHD_TB2022_44
well-buried hydrophobics, reasonable synthesis profile
MW 335.2 · logP 3.13 · TPSA 91.1
 		49.4 0.65 2.9515 -1.0362 0 9.32 335.2 3.13 91.1 3.002 0.41 0.38 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T14
T14
 9 1
Front 1 (non-dominated)
ulfkktlib_589
well-buried hydrophobics, reasonable synthesis profile
MW 236.3 · logP 1.57 · TPSA 76.0
 		48.4 0.67 2.6329 -1.1718 1 19.01 236.3 1.57 76.0 2.649 0.52 0.30 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 19.0
T14
T14
 10 1
Front 1 (non-dominated)
1NJJ
well-buried hydrophobics, native-like contacts
MW 500.6 · logP -8.79 · TPSA 257.8
 		45.5 0.00 - - 7 - 500.6 -8.79 257.8 6.824 0.68 1.00 0 0 0.16 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Native reference ligand
T14
T14
 11 2
Front 2
Z382721012
strong docking, well-buried hydrophobics, clean safety profile
MW 169.2 · logP 0.08 · TPSA 73.6
 		58.0 0.90 1.3948 -1.9582 6 17.64 169.2 0.08 73.6 2.549 0.80 0.32 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; moderate strain Δ 17.6
T14
T14
 12 2
Front 2
ulfkktlib_3043
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 181.2 · logP 0.36 · TPSA 87.6
 		53.9 0.88 1.3937 -1.8274 4 18.38 181.2 0.36 87.6 2.823 0.62 0.30 0 0 0.30 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 18.4
T14
T14
 13 2
Front 2
OHD_Leishmania_373
well-buried hydrophobics, reasonable synthesis profile
MW 257.3 · logP 2.07 · TPSA 69.6
 		50.5 0.66 3.5456 -1.2476 7 11.84 257.3 2.07 69.6 1.777 0.59 0.39 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes
T14
T14
 14 2
Front 2
OHD_TC1_33
well-buried hydrophobics, reasonable synthesis profile
MW 246.3 · logP 2.71 · TPSA 70.7
 		50.1 0.72 2.5573 -1.3966 3 17.18 246.3 2.71 70.7 2.884 0.59 0.33 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 17.2
T14
T14
 15 2
Front 2
Z49718975
well-buried hydrophobics, reasonable synthesis profile
MW 264.7 · logP 1.99 · TPSA 90.6
 		49.8 0.62 3.5145 -1.1152 5 18.84 264.7 1.99 90.6 2.445 0.55 0.47 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 18.8
T14
T14
 16 2
Front 2
Z111781472
well-buried hydrophobics, reasonable synthesis profile
MW 266.3 · logP 2.72 · TPSA 52.9
 		49.6 0.69 2.7594 -1.1491 7 15.92 266.3 2.72 52.9 2.008 0.59 0.30 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 15.9
T14
T14
 17 2
Front 2
Z55696460
well-buried hydrophobics, reasonable synthesis profile
MW 316.3 · logP 1.85 · TPSA 125.1
 		49.4 0.54 4.2997 -0.9773 0 11.78 316.3 1.85 125.1 1.865 0.52 0.38 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 12 protein contact clashes
T14
T14
 18 2
Front 2
NMT-TY0565
well-buried hydrophobics, reasonable synthesis profile
MW 281.3 · logP -0.26 · TPSA 144.0
 		49.3 0.63 3.4661 -1.1570 0 17.69 281.3 -0.26 144.0 2.509 0.57 0.36 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 17.7
T14
T14
 19 2
Front 2
Z56891526
clean safety profile
MW 280.3 · logP -0.53 · TPSA 92.0
 		49.1 0.73 2.0269 -1.1429 12 22.30 280.3 -0.53 92.0 3.788 0.78 0.33 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 22.3
T14
T14
 20 2
Front 2
Z56785135
well-buried hydrophobics, reasonable synthesis profile
MW 272.3 · logP 2.25 · TPSA 73.1
 		48.9 0.64 2.2548 -0.9146 3 22.86 272.3 2.25 73.1 2.628 0.59 0.31 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 22.9
T14
T14
 21 2
Front 2
Z56773904
well-buried hydrophobics
MW 328.4 · logP 3.96 · TPSA 59.3
 		46.6 0.58 2.5755 -0.7012 1 16.49 328.4 3.96 59.3 3.471 0.44 0.38 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; moderate strain Δ 16.5
T14
T14
 22 2
Front 2
OHD_TbNat_63
well-buried hydrophobics
MW 396.6 · logP 6.26 · TPSA 37.3
 		44.7 0.51 2.8889 -0.5120 4 15.58 396.6 6.26 37.3 4.624 0.17 0.35 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 15.6
T14
T14
 23 3
Front 3
Z1037335854
strong docking, well-buried hydrophobics
MW 281.1 · logP 2.43 · TPSA 59.3
 		52.4 0.80 2.1840 -1.5850 5 13.93 281.1 2.43 59.3 3.685 0.59 0.38 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 13.9
T14
T14
 24 3
Front 3
ulfkktlib_2296
well-buried hydrophobics, reasonable synthesis profile
MW 268.3 · logP 1.39 · TPSA 67.9
 		49.3 0.61 2.7000 -0.9308 1 28.01 268.3 1.39 67.9 3.120 0.64 0.33 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 28.0
T14
T14
 25 3
Front 3
Z30994396
well-buried hydrophobics, reasonable synthesis profile
MW 309.3 · logP 2.38 · TPSA 83.4
 		47.7 0.58 4.0567 -1.0108 0 22.49 309.3 2.38 83.4 2.043 0.44 0.35 0 0 0.91 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 22.5
T14
T14
 26 3
Front 3
Z20230911
well-buried hydrophobics, reasonable synthesis profile
MW 374.5 · logP 3.91 · TPSA 80.9
 		47.1 0.58 3.4085 -0.8548 0 19.31 374.5 3.91 80.9 2.547 0.41 0.39 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 19.3
T14
T14
 27 3
Front 3
Z56899138
reasonable synthesis profile
MW 256.3 · logP 4.04 · TPSA 40.5
 		46.8 0.66 2.7047 -1.1353 11 8.17 256.3 4.04 40.5 2.190 0.59 0.39 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T14
T14
 28 3
Front 3
Z71577027
well-buried hydrophobics, reasonable synthesis profile
MW 369.4 · logP 2.84 · TPSA 108.4
 		46.3 0.50 4.4036 -0.7458 0 24.96 369.4 2.84 108.4 1.882 0.41 0.42 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 25.0
T14
T14
 29 3
Front 3
Z152490496
reasonable synthesis profile
MW 326.4 · logP 3.67 · TPSA 50.3
 		45.3 0.63 2.7962 -0.9605 8 9.64 326.4 3.67 50.3 2.142 0.44 0.33 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes
T14
T14
 30 3
Front 3
Z2753057767
well-buried hydrophobics, reasonable synthesis profile
MW 303.3 · logP 3.39 · TPSA 89.7
 		45.0 0.49 4.6796 -0.9425 0 8.29 303.3 3.39 89.7 2.220 0.41 0.35 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes
T14
T14
 31 3
Front 3
Z46095090
well-buried hydrophobics, reasonable synthesis profile
MW 282.3 · logP 3.06 · TPSA 55.8
 		44.6 0.43 4.6072 -0.7048 1 15.95 282.3 3.06 55.8 2.176 0.59 0.21 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 15.9
T14
T14
 32 3
Front 3
Z71577556
well-buried hydrophobics, reasonable synthesis profile
MW 318.3 · logP 3.27 · TPSA 79.3
 		43.6 0.49 5.1174 -0.8915 6 8.16 318.3 3.27 79.3 1.786 0.41 0.36 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 11 protein contact clashes
T14
T14
 33 3
Front 3
Z45800144
well-buried hydrophobics, reasonable synthesis profile
MW 308.4 · logP 3.18 · TPSA 38.2
 		42.6 0.57 3.9277 -0.9937 1 14.04 308.4 3.18 38.2 2.847 0.38 0.30 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 14.0
T14
T14
 34 3
Front 3
Z44305068
reasonable synthesis profile
MW 400.8 · logP 3.74 · TPSA 102.4
 		41.0 0.66 2.6846 -0.8859 13 18.35 400.8 3.74 102.4 2.336 0.41 0.27 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 18.3
T14
T14
 35 3
Front 3
Z46033738
reasonable synthesis profile
MW 292.3 · logP 3.93 · TPSA 57.5
 		40.8 0.49 4.1254 -0.7737 13 8.96 292.3 3.93 57.5 2.282 0.59 0.30 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes
T14
T14
 36 3
Front 3
TC89
96% of hydrophobic surface is solvent-exposed (24/25 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
MW 429.6 · logP 3.56 · TPSA 91.4
 		38.5 0.49 3.8549 -0.5601 24 22.97 429.6 3.56 91.4 4.540 0.52 0.38 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 23.0
T14
T14
 37 4
Front 4
OHD_TB2021_42
well-buried hydrophobics, clean safety profile
MW 293.3 · logP -0.09 · TPSA 100.6
 		49.2 0.61 3.8458 -1.1214 3 32.03 293.3 -0.09 100.6 3.771 0.76 0.32 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 32.0
T14
T14
 38 4
Front 4
Z48850671
well-buried hydrophobics, reasonable synthesis profile
MW 207.3 · logP 2.53 · TPSA 53.4
 		49.1 0.71 2.0163 -1.3020 7 14.19 207.3 2.53 53.4 2.054 0.59 0.29 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; moderate strain Δ 14.2
T14
T14
 39 4
Front 4
Z57108356
well-buried hydrophobics, reasonable synthesis profile
MW 218.2 · logP 1.69 · TPSA 70.7
 		48.7 0.57 4.7867 -1.3884 0 15.01 218.2 1.69 70.7 2.438 0.59 0.29 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 15 protein contact clashes; moderate strain Δ 15.0
T14
T14
 40 4
Front 4
Z45956772
well-buried hydrophobics, reasonable synthesis profile
MW 293.4 · logP 4.83 · TPSA 33.1
 		45.4 0.51 4.5873 -1.0301 1 10.75 293.4 4.83 33.1 2.271 0.48 0.33 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes
T14
T14
 41 4
Front 4
KB_chagas_182
well-buried hydrophobics
MW 431.6 · logP 1.00 · TPSA 76.0
 		44.8 0.46 5.0650 -0.6937 0 28.79 431.6 1.00 76.0 3.574 0.58 0.34 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 28.8
T14
T14
 42 4
Front 4
Z966775152
reasonable synthesis profile
MW 254.2 · logP 2.00 · TPSA 86.2
 		44.5 0.64 2.7965 -1.0823 14 13.89 254.2 2.00 86.2 2.010 0.52 0.47 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 13.9
T14
T14
 43 4
Front 4
ulfkktlib_1412
well-buried hydrophobics
MW 253.5 · logP 1.37 · TPSA 81.1
 		43.4 0.67 4.0941 -1.5984 5 25.00 253.5 1.37 81.1 3.441 0.47 0.30 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 25.0
T14
T14
 44 4
Front 4
Z16042352
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
MW 322.4 · logP 2.62 · TPSA 62.4
 		43.4 0.61 3.5498 -0.9330 8 24.14 322.4 2.62 62.4 3.448 0.44 0.40 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 24.1
T14
T14
 45 4
Front 4
Z46032413
reasonable synthesis profile
MW 338.8 · logP 4.44 · TPSA 55.1
 		42.8 0.64 3.0424 -1.0271 13 12.74 338.8 4.44 55.1 2.113 0.48 0.36 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 12.7
T14
T14
 46 4
Front 4
KB_chagas_74
81% of hydrophobic surface is solvent-exposed (13/16 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
MW 339.2 · logP 2.92 · TPSA 48.2
 		39.6 0.58 2.9881 -0.8122 13 12.70 339.2 2.92 48.2 4.336 0.47 0.42 0 0 0.89 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 8 protein contact clashes; moderate strain Δ 12.7
T14
T14
 47 4
Front 4
KB_Leish_36
well-buried hydrophobics
MW 350.5 · logP 2.08 · TPSA 108.1
 		37.5 0.43 5.6783 -0.8210 7 18.73 350.5 2.08 108.1 3.977 0.41 0.38 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 18.7
T14
T14
 48 4
Front 4
Z56850314
reasonable synthesis profile
MW 349.4 · logP 4.30 · TPSA 78.3
 		37.3 0.60 2.3701 -0.6995 19 15.15 349.4 4.30 78.3 2.944 0.41 0.47 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 15.2
T14
T14
 49 4
Front 4
OSA_Lib_316
well-buried hydrophobics
MW 426.6 · logP 4.18 · TPSA 42.9
 		36.4 0.53 3.4889 -0.6469 7 17.11 426.6 4.18 42.9 4.546 0.25 0.35 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 17.1
T14
T14
 50 5
Front 5
Z49613256
well-buried hydrophobics, reasonable synthesis profile
MW 326.3 · logP 0.70 · TPSA 123.4
 		48.3 0.54 4.1610 -0.9346 2 29.42 326.3 0.70 123.4 2.341 0.58 0.51 0 0 0.37 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 29.4
T15
T15
 1 1
Front 1 (non-dominated)
Z56789391
strong docking, well-buried hydrophobics, native-like contacts
MW 328.3 · logP 2.78 · TPSA 102.2
 		57.7 0.76 2.8628 -0.8826 0 8.03 328.3 2.78 102.2 2.464 0.37 0.65 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T15
T15
 2 1
Front 1 (non-dominated)
NMT-TY0411
strong docking, well-buried hydrophobics, native-like contacts
MW 313.4 · logP 0.81 · TPSA 147.1
 		57.6 0.97 2.5139 -1.4207 0 22.12 313.4 0.81 147.1 2.829 0.45 0.65 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 22.1
T15
T15
 3 1
Front 1 (non-dominated)
NMT-TY0409
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 313.4 · logP 0.81 · TPSA 147.1
 		55.9 0.90 2.8529 -1.2896 0 19.59 313.4 0.81 147.1 2.765 0.45 0.61 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 19.6
T15
T15
 4 1
Front 1 (non-dominated)
Z56919973
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 336.3 · logP 3.37 · TPSA 37.0
 		54.2 0.87 2.8219 -1.2721 0 12.21 336.3 3.37 37.0 1.903 0.41 0.43 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 12.2
T15
T15
 5 1
Front 1 (non-dominated)
ulfkktlib_1541
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 329.4 · logP 3.29 · TPSA 57.8
 		53.6 0.77 3.8264 -0.8845 1 20.93 329.4 3.29 57.8 3.101 0.44 0.60 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 20.9
T15
T15
 6 1
Front 1 (non-dominated)
OSA_Lib_326
strong docking, well-buried hydrophobics
MW 362.5 · logP 2.96 · TPSA 45.9
 		51.2 0.84 3.7123 -1.0255 0 13.97 362.5 2.96 45.9 5.010 0.41 0.51 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; moderate strain Δ 14.0
T15
T15
 7 2
Front 2
NMT-TY0404
strong docking, well-buried hydrophobics, native-like contacts
MW 298.3 · logP 1.23 · TPSA 121.1
 		62.1 0.97 2.2294 -1.4435 0 22.34 298.3 1.23 121.1 2.525 0.58 0.65 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 22.3
T15
T15
 8 2
Front 2
Z2940609369
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 271.3 · logP 2.23 · TPSA 72.7
 		53.5 0.76 2.4267 -1.0545 1 7.68 271.3 2.23 72.7 2.818 0.55 0.49 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T15
T15
 9 2
Front 2
TC493
well-buried hydrophobics
MW 441.7 · logP 4.73 · TPSA 41.9
 		51.6 0.68 4.0627 -0.6729 2 16.78 441.7 4.73 41.9 5.106 0.21 0.61 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 16.8
T15
T15
 10 2
Front 2
ulfkktlib_3783
well-buried hydrophobics, reasonable synthesis profile
MW 414.5 · logP 3.55 · TPSA 69.3
 		51.2 0.67 2.7723 -0.6964 1 10.31 414.5 3.55 69.3 2.892 0.44 0.61 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes
T15
T15
 11 2
Front 2
OSA_Lib_293
well-buried hydrophobics
MW 377.5 · logP 1.89 · TPSA 42.8
 		50.9 0.65 3.1053 -0.6884 0 12.12 377.5 1.89 42.8 4.997 0.61 0.43 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 12.1
T15
T15
 12 2
Front 2
OSA_Lib_335
well-buried hydrophobics
MW 347.5 · logP 3.13 · TPSA 16.5
 		50.7 0.72 2.9020 -0.8270 0 13.47 347.5 3.13 16.5 4.977 0.47 0.51 0 0 0.87 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 13.5
T15
T15
 13 2
Front 2
OSA_Lib_27
strong docking, well-buried hydrophobics
MW 417.4 · logP 3.41 · TPSA 21.1
 		49.9 0.75 2.4839 -0.8881 0 14.42 417.4 3.41 21.1 5.484 0.47 0.48 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 14.4
T15
T15
 14 2
Front 2
OSA_Lib_63
well-buried hydrophobics
MW 390.4 · logP 3.90 · TPSA 16.5
 		49.9 0.74 2.2833 -0.8574 1 14.29 390.4 3.90 16.5 4.721 0.47 0.49 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 14.3
T15
T15
 15 2
Front 2
OSA_Lib_144
well-buried hydrophobics
MW 417.4 · logP 3.41 · TPSA 21.1
 		49.2 0.68 2.5527 -0.7222 0 13.14 417.4 3.41 21.1 5.791 0.47 0.54 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 13.1
T15
T15
 16 2
Front 2
OSA_Lib_7
strong docking
MW 362.6 · logP 2.05 · TPSA 8.9
 		46.1 0.78 2.0764 -0.9100 4 13.87 362.6 2.05 8.9 5.698 0.47 0.57 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 13.9
T15
T15
 17 2
Front 2
OSA_Lib_288
strong docking
MW 362.6 · logP 2.49 · TPSA 21.1
 		44.4 0.78 3.1121 -0.9202 5 13.32 362.6 2.49 21.1 5.404 0.47 0.51 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 13.3
T15
T15
 18 2
Front 2
OHD_ACDS_31
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 462.2 · logP 4.57 · TPSA 37.5
 		43.1 0.77 3.5807 -0.9885 3 7.19 462.2 4.57 37.5 3.101 0.04 0.59 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes
T15
T15
 19 2
Front 2
OSA_Lib_354
native-like contacts
MW 500.3 · logP 6.15 · TPSA 24.7
 		38.7 0.74 4.2762 -0.7630 6 15.86 500.3 6.15 24.7 5.235 0.00 0.88 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 15.9
T15
T15
 20 3
Front 3
NMT-TY0566
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		54.7 0.82 2.6481 -1.1942 0 19.29 280.3 0.02 150.0 2.318 0.57 0.61 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 19.3
T15
T15
 21 3
Front 3
NMT-TY0565
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 281.3 · logP -0.26 · TPSA 144.0
 		54.2 0.87 3.0443 -1.2878 0 23.45 281.3 -0.26 144.0 2.509 0.57 0.49 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 23.4
T15
T15
 22 3
Front 3
Z26395442
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 280.3 · logP 2.85 · TPSA 65.1
 		54.1 0.79 1.3181 -1.0965 0 17.10 280.3 2.85 65.1 1.803 0.55 0.43 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; moderate strain Δ 17.1
T15
T15
 23 3
Front 3
KB_HAT_169
well-buried hydrophobics, reasonable synthesis profile
MW 425.5 · logP 3.31 · TPSA 108.1
 		53.2 0.71 5.2454 -0.8033 0 17.25 425.5 3.31 108.1 2.209 0.41 0.63 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 17.3
T15
T15
 24 3
Front 3
Z235511374
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 331.4 · logP 3.44 · TPSA 75.1
 		52.2 0.75 4.5656 -0.9705 1 18.33 331.4 3.44 75.1 2.294 0.41 0.57 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; moderate strain Δ 18.3
T15
T15
 25 3
Front 3
Z25399134
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 310.4 · logP 3.20 · TPSA 70.7
 		51.8 0.81 3.8206 -1.0696 1 27.73 310.4 3.20 70.7 2.071 0.44 0.49 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 27.7
T15
T15
 26 3
Front 3
KB_HAT_83
strong docking, well-buried hydrophobics
MW 325.4 · logP 0.72 · TPSA 103.1
 		51.6 0.83 2.4703 -1.0901 2 24.06 325.4 0.72 103.1 3.918 0.58 0.57 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 24.1
T15
T15
 27 3
Front 3
OSA_Lib_104
well-buried hydrophobics
MW 361.6 · logP 3.52 · TPSA 16.5
 		51.5 0.71 3.2256 -0.7926 0 15.73 361.6 3.52 16.5 4.938 0.47 0.59 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 15.7
T15
T15
 28 3
Front 3
Z28597610
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 336.4 · logP 4.64 · TPSA 51.2
 		49.9 0.76 4.6653 -0.9964 1 14.25 336.4 4.64 51.2 2.275 0.37 0.48 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 14.2
T15
T15
 29 3
Front 3
MK29
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 342.4 · logP 4.31 · TPSA 69.9
 		49.7 0.77 3.4533 -1.0229 3 13.40 342.4 4.31 69.9 2.737 0.59 0.48 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T15
T15
 30 3
Front 3
OHD_TB2022_44
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 335.2 · logP 3.13 · TPSA 91.1
 		49.3 0.79 3.1956 -1.1013 1 16.58 335.2 3.13 91.1 3.002 0.41 0.48 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 16.6
T15
T15
 31 3
Front 3
Z29395256
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 325.4 · logP 3.79 · TPSA 57.8
 		49.1 0.82 3.4784 -1.0657 3 27.35 325.4 3.79 57.8 2.481 0.44 0.55 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 27.4
T15
T15
 32 3
Front 3
KB_chagas_68
well-buried hydrophobics
MW 350.4 · logP 2.12 · TPSA 60.4
 		48.9 0.73 4.2747 -0.9219 2 10.54 350.4 2.12 60.4 3.596 0.44 0.52 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes
T15
T15
 33 3
Front 3
OSA_Lib_150
well-buried hydrophobics
MW 348.5 · logP 2.10 · TPSA 21.1
 		48.9 0.67 2.2919 -0.7327 0 13.32 348.5 2.10 21.1 5.768 0.47 0.54 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 13.3
T15
T15
 34 3
Front 3
OSA_Lib_174
strong docking
MW 375.5 · logP 3.04 · TPSA 33.5
 		44.9 0.76 3.5171 -0.8918 5 12.56 375.5 3.04 33.5 4.957 0.47 0.57 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.6
T15
T15
 35 3
Front 3
NMT-TY0622
strong docking, reasonable synthesis profile
MW 381.5 · logP 1.77 · TPSA 144.0
 		44.1 0.89 4.0267 -1.1660 5 32.81 381.5 1.77 144.0 2.703 0.39 0.61 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.8
T15
T15
 36 3
Front 3
TC485
Hydrophobic burial looks adequate: 14% exposed (4/29 atoms). No penalty flagged.
MW 480.7 · logP 4.75 · TPSA 63.4
 		43.2 0.66 4.4765 -0.6481 4 20.56 480.7 4.75 63.4 5.335 0.04 0.63 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 20.6
T15
T15
 37 3
Front 3
OSA_Lib_399
strong docking
MW 376.6 · logP 3.93 · TPSA 24.7
 		42.6 0.75 3.5264 -0.8410 6 15.53 376.6 3.93 24.7 5.156 0.47 0.51 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 15.5
T15
T15
 38 3
Front 3
OSA_Lib_328
well-buried hydrophobics
MW 382.0 · logP 4.03 · TPSA 19.9
 		35.3 0.27 53.9673 -0.9168 0 13.63 382.0 4.03 19.9 4.929 0.29 0.52 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 10 protein contact clashes; moderate strain Δ 13.6
T15
T15
 39 3
Front 3
OSA_Lib_379
well-buried hydrophobics
MW 362.6 · logP 2.49 · TPSA 21.1
 		34.5 0.15 53.5977 -0.6898 0 13.74 362.6 2.49 21.1 5.711 0.47 0.52 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 13.7
T15
T15
 40 4
Front 4
NMT-TY0581
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 297.3 · logP -0.56 · TPSA 164.2
 		54.0 0.86 3.8875 -1.2560 0 32.43 297.3 -0.56 164.2 2.625 0.62 0.61 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.4
T15
T15
 41 4
Front 4
OSA_Lib_289
well-buried hydrophobics
MW 364.5 · logP 1.34 · TPSA 30.3
 		51.8 0.65 3.1897 -0.6915 0 14.18 364.5 1.34 30.3 5.752 0.67 0.54 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 14.2
T15
T15
 42 4
Front 4
Z56773904
well-buried hydrophobics, native-like contacts
MW 328.4 · logP 3.96 · TPSA 59.3
 		50.1 0.74 4.6705 -0.9368 1 22.72 328.4 3.96 59.3 3.471 0.44 0.65 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 22.7
T15
T15
 43 4
Front 4
OSA_Lib_233
well-buried hydrophobics
MW 376.6 · logP 2.28 · TPSA 19.7
 		49.3 0.69 3.4558 -0.7607 1 15.18 376.6 2.28 19.7 4.951 0.47 0.59 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 15.2
T15
T15
 44 4
Front 4
Z29395300
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 327.4 · logP 2.58 · TPSA 83.6
 		48.2 0.80 2.7534 -1.0329 2 28.54 327.4 2.58 83.6 2.843 0.41 0.55 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 28.5
T15
T15
 45 4
Front 4
Z24862078
well-buried hydrophobics, reasonable synthesis profile
MW 351.5 · logP 4.28 · TPSA 46.9
 		47.6 0.72 4.9752 -0.9276 2 13.10 351.5 4.28 46.9 1.924 0.25 0.61 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 12 protein contact clashes; moderate strain Δ 13.1
T15
T15
 46 4
Front 4
OSA_Lib_160
well-buried hydrophobics
MW 382.0 · logP 4.03 · TPSA 19.9
 		47.5 0.69 2.3886 -0.7603 0 15.11 382.0 4.03 19.9 4.929 0.29 0.61 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 15.1
T15
T15
 47 4
Front 4
OSA_Lib_211
well-buried hydrophobics, native-like contacts
MW 417.4 · logP 4.45 · TPSA 24.7
 		47.1 0.70 3.9471 -0.7988 0 14.43 417.4 4.45 24.7 5.129 0.21 0.68 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 14.4
T15
T15
 48 4
Front 4
Z237995644
native-like contacts, reasonable synthesis profile
MW 413.5 · logP 5.30 · TPSA 81.2
 		34.7 0.67 5.9015 -0.7672 8 10.47 413.5 5.30 81.2 2.332 0.00 0.74 0 0 0.41 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 14 protein contact clashes
T15
T15
 49 4
Front 4
OSA_Lib_332
Hydrophobic burial looks adequate: 25% exposed (6/24 atoms). No penalty flagged.
MW 382.0 · logP 4.03 · TPSA 19.9
 		24.9 0.22 53.8112 -0.8270 6 13.62 382.0 4.03 19.9 4.929 0.29 0.52 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; moderate strain Δ 13.6
T15
T15
 50 5
Front 5
OHD_MV-35
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 385.9 · logP 0.85 · TPSA 108.3
 		55.3 0.74 5.7342 -0.8984 1 31.64 385.9 0.85 108.3 2.936 0.61 0.91 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 31.6
T16
T16
 1 1
Front 1 (non-dominated)
NMT-TY0404
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 298.3 · logP 1.23 · TPSA 121.1
 		61.3 0.99 2.8351 -1.4437 0 22.03 298.3 1.23 121.1 2.525 0.58 0.45 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 22.0
T16
T16
 2 1
Front 1 (non-dominated)
NMT-TY0552
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		58.8 0.94 2.4624 -1.3189 0 22.87 280.3 0.02 150.0 2.351 0.57 0.45 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 22.9
T16
T16
 3 1
Front 1 (non-dominated)
TC89
native-like contacts
MW 429.6 · logP 3.56 · TPSA 91.4
 		56.1 0.72 4.0447 -0.6788 3 20.17 429.6 3.56 91.4 4.540 0.52 0.68 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 20.2
T16
T16
 4 1
Front 1 (non-dominated)
OSA_Lib_319
well-buried hydrophobics
MW 375.6 · logP 3.99 · TPSA 19.9
 		54.1 0.75 1.9310 -0.7582 0 14.13 375.6 3.99 19.9 4.938 0.47 0.62 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 14.1
T16
T16
 5 1
Front 1 (non-dominated)
OSA_Lib_409
strong docking, well-buried hydrophobics
MW 363.5 · logP 3.80 · TPSA 32.7
 		52.8 0.76 3.3280 -0.8359 0 12.60 363.5 3.80 32.7 4.418 0.47 0.45 0 0 0.90 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; moderate strain Δ 12.6
T16
T16
 6 1
Front 1 (non-dominated)
OSA_Lib_163
strong docking, well-buried hydrophobics
MW 347.5 · logP 3.38 · TPSA 19.9
 		52.7 0.76 3.6195 -0.8531 0 14.51 347.5 3.38 19.9 4.589 0.47 0.47 0 0 0.90 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 14.5
T16
T16
 7 1
Front 1 (non-dominated)
OSA_Lib_145
well-buried hydrophobics
MW 362.5 · logP 3.54 · TPSA 24.7
 		51.8 0.72 3.9767 -0.7262 0 17.39 362.5 3.54 24.7 5.286 0.47 0.47 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 17.4
T16
T16
 8 1
Front 1 (non-dominated)
OSA_Lib_332
well-buried hydrophobics
MW 383.0 · logP 2.61 · TPSA 21.1
 		51.2 0.74 1.9890 -0.7554 0 13.13 383.0 2.61 21.1 5.793 0.47 0.47 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 13.1
T16
T16
 9 1
Front 1 (non-dominated)
OSA_Lib_72
strong docking, well-buried hydrophobics
MW 480.3 · logP 3.09 · TPSA 21.1
 		47.4 0.81 3.7253 -0.9528 2 12.15 480.3 3.09 21.1 5.331 0.33 0.54 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 12.2
T16
T16
 10 1
Front 1 (non-dominated)
OSA_Lib_323
strong docking, well-buried hydrophobics
MW 390.4 · logP 4.15 · TPSA 19.9
 		47.2 0.77 3.5886 -0.8884 1 13.48 390.4 4.15 19.9 4.765 0.29 0.47 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 13.5
T16
T16
 11 1
Front 1 (non-dominated)
OHD_Leishmania_494
well-buried hydrophobics
MW 445.3 · logP 5.62 · TPSA 68.5
 		44.7 0.70 4.9733 -0.7186 1 8.54 445.3 5.62 68.5 3.592 0.03 0.63 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes
T16
T16
 12 1
Front 1 (non-dominated)
OSA_Lib_146
strong docking
MW 362.5 · logP 3.54 · TPSA 24.7
 		44.6 0.76 4.0891 -0.7988 5 13.63 362.5 3.54 24.7 5.042 0.47 0.63 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 13.6
T16
T16
 13 2
Front 2
NMT-TY0823
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 280.3 · logP 0.02 · TPSA 150.0
 		60.5 0.90 4.3661 -1.2587 0 24.94 280.3 0.02 150.0 2.259 0.63 0.46 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 24.9
T16
T16
 14 2
Front 2
OHD_TB2022_43
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 296.4 · logP 1.83 · TPSA 100.3
 		55.8 0.83 3.2395 -1.0400 0 21.74 296.4 1.83 100.3 2.996 0.52 0.47 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 21.7
T16
T16
 15 2
Front 2
NMT-TY0565
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 281.3 · logP -0.26 · TPSA 144.0
 		54.7 0.90 2.9998 -1.2811 0 30.41 281.3 -0.26 144.0 2.509 0.57 0.45 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 30.4
T16
T16
 16 2
Front 2
Z69130143
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 311.4 · logP 2.66 · TPSA 71.1
 		53.5 0.83 4.0500 -1.0810 1 17.01 311.4 2.66 71.1 1.685 0.44 0.45 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 17.0
T16
T16
 17 2
Front 2
OSA_Lib_159
well-buried hydrophobics, native-like contacts
MW 431.5 · logP 3.66 · TPSA 21.1
 		52.9 0.73 2.8985 -0.7335 0 14.81 431.5 3.66 21.1 5.753 0.47 0.65 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 14.8
T16
T16
 18 2
Front 2
OSA_Lib_168
well-buried hydrophobics
MW 417.4 · logP 3.41 · TPSA 21.1
 		52.5 0.73 2.6654 -0.7746 0 12.57 417.4 3.41 21.1 5.791 0.47 0.63 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 12.6
T16
T16
 19 2
Front 2
OSA_Lib_173
strong docking, well-buried hydrophobics
MW 322.5 · logP 1.57 · TPSA 21.1
 		51.9 0.76 3.0632 -0.8844 2 12.44 322.5 1.57 21.1 5.203 0.64 0.56 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.4
T16
T16
 20 2
Front 2
ulfkktlib_3783
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 414.5 · logP 3.55 · TPSA 69.3
 		51.7 0.66 3.6743 -0.6390 1 9.28 414.5 3.55 69.3 2.892 0.44 0.65 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T16
T16
 21 2
Front 2
OSA_Lib_327
strong docking, well-buried hydrophobics
MW 362.5 · logP 2.96 · TPSA 45.9
 		49.7 0.75 3.8450 -0.8329 0 14.50 362.5 2.96 45.9 5.010 0.41 0.54 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 14.5
T16
T16
 22 2
Front 2
OSA_Lib_118
strong docking, well-buried hydrophobics
MW 391.4 · logP 2.87 · TPSA 21.1
 		49.5 0.79 3.7377 -0.9265 2 12.24 391.4 2.87 21.1 5.231 0.47 0.54 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 12.2
T16
T16
 23 2
Front 2
OSA_Lib_7
well-buried hydrophobics
MW 362.6 · logP 2.05 · TPSA 8.9
 		48.8 0.65 2.6094 -0.6125 0 12.64 362.6 2.05 8.9 5.698 0.47 0.47 0 0 0.83 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 12.6
T16
T16
 24 2
Front 2
OSA_Lib_211
strong docking, well-buried hydrophobics
MW 417.4 · logP 4.45 · TPSA 24.7
 		48.1 0.76 3.7285 -0.8342 0 14.05 417.4 4.45 24.7 5.129 0.21 0.54 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 14.1
T16
T16
 25 2
Front 2
OSA_Lib_74
strong docking
MW 477.5 · logP 2.76 · TPSA 35.2
 		42.5 0.80 4.1862 -0.8344 4 19.65 477.5 2.76 35.2 5.477 0.41 0.54 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 19.6
T16
T16
 26 2
Front 2
OSA_Lib_167
strong docking
MW 430.4 · logP 4.82 · TPSA 16.5
 		39.2 0.81 3.6663 -0.9017 5 13.44 430.4 4.82 16.5 4.989 0.21 0.61 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T16
T16
 27 2
Front 2
OSA_Lib_407
Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged.
MW 362.5 · logP 3.54 · TPSA 24.7
 		38.3 0.70 4.1490 -0.6888 6 15.49 362.5 3.54 24.7 5.042 0.47 0.46 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 15.5
T16
T16
 28 3
Front 3
NMT-TY0822
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 281.3 · logP -0.26 · TPSA 144.0
 		57.7 0.87 4.4721 -1.2291 0 30.55 281.3 -0.26 144.0 2.358 0.63 0.46 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 30.5
T16
T16
 29 3
Front 3
KB_Leish_43
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 376.5 · logP 3.93 · TPSA 56.9
 		56.2 0.71 4.3086 -0.7640 0 12.60 376.5 3.93 56.9 2.052 0.44 0.68 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 12.6
T16
T16
 30 3
Front 3
KB_Leish_184
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 322.4 · logP 1.69 · TPSA 103.2
 		54.8 0.77 3.0308 -0.9249 0 21.73 322.4 1.69 103.2 2.471 0.55 0.45 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 21.7
T16
T16
 31 3
Front 3
OSA_Lib_52
well-buried hydrophobics
MW 362.6 · logP 2.79 · TPSA 32.1
 		52.5 0.74 3.8897 -0.8159 0 14.43 362.6 2.79 32.1 5.366 0.47 0.61 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 14.4
T16
T16
 32 3
Front 3
OSA_Lib_317
well-buried hydrophobics
MW 383.5 · logP 3.65 · TPSA 19.9
 		51.8 0.73 4.1660 -0.7874 0 14.10 383.5 3.65 19.9 4.664 0.47 0.47 0 0 0.86 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 14.1
T16
T16
 33 3
Front 3
OSA_Lib_322
strong docking, well-buried hydrophobics
MW 417.4 · logP 3.27 · TPSA 21.1
 		51.0 0.75 2.5168 -0.7968 0 15.20 417.4 3.27 21.1 5.520 0.47 0.47 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 15.2
T16
T16
 34 3
Front 3
OSA_Lib_24
well-buried hydrophobics
MW 358.5 · logP 1.85 · TPSA 21.1
 		50.7 0.75 3.4551 -0.8399 2 12.42 358.5 1.85 21.1 5.241 0.61 0.54 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 12.4
T16
T16
 35 3
Front 3
OSA_Lib_10
strong docking
MW 336.5 · logP 1.52 · TPSA 8.9
 		50.6 0.79 2.4195 -0.9090 3 13.00 336.5 1.52 8.9 5.449 0.67 0.56 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 13.0
T16
T16
 36 3
Front 3
OSA_Lib_326
strong docking, well-buried hydrophobics
MW 363.5 · logP 1.54 · TPSA 47.1
 		50.0 0.75 4.2386 -0.8858 0 15.56 363.5 1.54 47.1 5.874 0.61 0.46 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 15.6
T16
T16
 37 3
Front 3
OSA_Lib_12
well-buried hydrophobics
MW 431.5 · logP 3.36 · TPSA 8.9
 		50.0 0.74 2.7398 -0.7705 1 13.22 431.5 3.36 8.9 5.965 0.47 0.63 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 13.2
T16
T16
 38 3
Front 3
OSA_Lib_104
well-buried hydrophobics
MW 362.6 · logP 2.49 · TPSA 21.1
 		48.9 0.66 3.7243 -0.6464 0 14.77 362.6 2.49 21.1 5.404 0.47 0.46 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T16
T16
 39 3
Front 3
OSA_Lib_25
strong docking, well-buried hydrophobics
MW 350.6 · logP 2.18 · TPSA 21.1
 		48.7 0.78 3.4985 -0.9055 2 13.71 350.6 2.18 21.1 5.205 0.47 0.54 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 13.7
T16
T16
 40 3
Front 3
ulfkktlib_1541
strong docking, reasonable synthesis profile
MW 329.4 · logP 3.29 · TPSA 57.8
 		47.7 0.79 4.1171 -0.9127 3 23.68 329.4 3.29 57.8 3.101 0.44 0.54 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 23.7
T16
T16
 41 3
Front 3
OSA_Lib_160
well-buried hydrophobics
MW 382.0 · logP 4.03 · TPSA 19.9
 		47.3 0.71 2.2315 -0.7276 0 14.75 382.0 4.03 19.9 4.929 0.29 0.43 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 14.8
T16
T16
 42 4
Front 4
OSA_Lib_172
well-buried hydrophobics
MW 364.5 · logP 1.34 · TPSA 30.3
 		53.2 0.70 3.0240 -0.7203 0 13.69 364.5 1.34 30.3 5.752 0.67 0.47 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 13.7
T16
T16
 43 4
Front 4
NMT-TY0622
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 381.5 · logP 1.77 · TPSA 144.0
 		53.1 0.75 4.4051 -0.8486 0 27.35 381.5 1.77 144.0 2.703 0.39 0.84 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 27.3
T16
T16
 44 4
Front 4
TC458
well-buried hydrophobics
MW 453.6 · logP 4.18 · TPSA 80.4
 		51.4 0.70 4.4965 -0.7046 2 21.16 453.6 4.18 80.4 5.318 0.33 0.64 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 21.2
T16
T16
 45 4
Front 4
OSA_Lib_162
well-buried hydrophobics
MW 361.6 · logP 3.77 · TPSA 19.9
 		50.9 0.73 4.1920 -0.8091 0 16.40 361.6 3.77 19.9 4.872 0.47 0.46 0 0 0.88 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 16.4
T16
T16
 46 4
Front 4
OSA_Lib_71
well-buried hydrophobics
MW 382.5 · logP 1.58 · TPSA 39.5
 		50.8 0.73 4.0460 -0.7831 2 17.07 382.5 1.58 39.5 5.082 0.67 0.54 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 17.1
T16
T16
 47 4
Front 4
ulfkktlib_1011
well-buried hydrophobics, native-like contacts
MW 415.5 · logP 2.14 · TPSA 70.5
 		50.7 0.68 4.2001 -0.6779 1 11.53 415.5 2.14 70.5 3.832 0.44 0.65 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes
T16
T16
 48 4
Front 4
OSA_Lib_328
well-buried hydrophobics
MW 383.0 · logP 2.61 · TPSA 21.1
 		49.8 0.73 4.5668 -0.8432 0 14.09 383.0 2.61 21.1 5.793 0.47 0.46 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 14.1
T16
T16
 49 4
Front 4
OSA_Lib_318
well-buried hydrophobics
MW 390.6 · logP 2.97 · TPSA 21.1
 		49.6 0.72 2.9580 -0.7089 1 16.57 390.6 2.97 21.1 5.730 0.47 0.61 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 16.6
T16
T16
 50 4
Front 4
ulfkktlib_693
strong docking, well-buried hydrophobics
MW 386.4 · logP 2.41 · TPSA 81.4
 		49.5 0.76 5.3672 -0.8687 1 21.89 386.4 2.41 81.4 3.446 0.41 0.59 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 21.9
T17
T17
 1 1
Front 1 (non-dominated)
5S9T
well-buried hydrophobics, native-like contacts, clean safety profile
MW 239.2 · logP 0.03 · TPSA 80.0
 		54.2 0.00 - - 1 - 239.2 0.03 80.0 2.992 0.76 1.00 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Native reference ligand
T17
T17
 2 1
Front 1 (non-dominated)
OHD_TbNat_133
strong docking, well-buried hydrophobics
MW 344.3 · logP 2.08 · TPSA 106.2
 		52.1 0.75 3.3492 -0.7863 0 13.67 344.3 2.08 106.2 4.172 0.55 0.34 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 13.7
T17
T17
 4 1
Front 1 (non-dominated)
Z56920485
strong docking
MW 348.4 · logP 1.17 · TPSA 92.0
 		40.7 0.78 3.8182 -0.8084 8 29.87 348.4 1.17 92.0 3.762 0.61 0.15 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 29.9
T17
T17
 5 1
Front 1 (non-dominated)
Z56911531
strong docking, reasonable synthesis profile
MW 347.4 · logP 2.81 · TPSA 90.3
 		35.4 0.79 5.5303 -0.8785 10 32.43 347.4 2.81 90.3 2.994 0.41 0.20 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 32.4
T18
T18
 1 1
Front 1 (non-dominated)
Z275022726
well-buried hydrophobics, reasonable synthesis profile
MW 333.4 · logP 3.39 · TPSA 97.9
 		61.2 0.75 1.8257 -0.9334 0 22.28 333.4 3.39 97.9 3.107 0.44 0.56 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 1 clash; 5 protein contact clashes; high strain Δ 22.3
T18
T18
 2 1
Front 1 (non-dominated)
Z57198680
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 255.3 · logP 0.95 · TPSA 88.3
 		54.8 0.83 2.5476 -1.3350 0 18.84 255.3 0.95 88.3 3.080 0.58 0.43 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; moderate strain Δ 18.8
T18
T18
 3 1
Front 1 (non-dominated)
KB_chagas_114
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 412.9 · logP 4.11 · TPSA 76.1
 		50.3 0.78 1.2849 -0.8645 0 14.78 412.9 4.11 76.1 2.204 0.19 0.46 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; moderate strain Δ 14.8
T18
T18
 4 1
Front 1 (non-dominated)
KB_Leish_47
well-buried hydrophobics, reasonable synthesis profile
MW 337.8 · logP 3.36 · TPSA 87.6
 		49.5 0.56 4.0012 -0.8061 0 11.95 337.8 3.36 87.6 2.664 0.41 0.51 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes
T18
T18
 5 1
Front 1 (non-dominated)
TC493
well-buried hydrophobics
MW 442.7 · logP 3.31 · TPSA 43.1
 		49.4 0.54 3.4924 -0.6595 2 18.43 442.7 3.31 43.1 5.970 0.47 0.59 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 18.4
T18
T18
 6 2
Front 2
OHD_TC1_154
well-buried hydrophobics, native-like contacts
MW 393.8 · logP 1.81 · TPSA 100.6
 		55.0 0.68 2.6236 -0.8283 0 16.27 393.8 1.81 100.6 3.697 0.55 0.69 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 16.3
T18
T18
 7 2
Front 2
TC271
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 297.3 · logP 2.30 · TPSA 91.4
 		53.7 0.77 1.5751 -0.9401 1 17.56 297.3 2.30 91.4 2.229 0.52 0.49 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 17.6
T18
T18
 8 2
Front 2
OHD_Leishmania_68
well-buried hydrophobics
MW 344.4 · logP 4.20 · TPSA 68.2
 		51.7 0.68 2.4562 -0.8549 0 20.50 344.4 4.20 68.2 3.409 0.59 0.39 0 0 0.87 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 20.5
T18
T18
 9 2
Front 2
NMT-TY0842
well-buried hydrophobics, reasonable synthesis profile
MW 249.3 · logP 0.89 · TPSA 88.3
 		51.0 0.70 3.9985 -1.2784 0 24.77 249.3 0.89 88.3 2.808 0.58 0.43 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 24.8
T18
T18
 10 2
Front 2
OHD_Leishmania_467
well-buried hydrophobics
MW 333.5 · logP 2.44 · TPSA 35.2
 		50.8 0.64 2.8480 -0.8308 0 6.57 333.5 2.44 35.2 3.487 0.44 0.51 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T18
T18
 11 2
Front 2
KB_chagas_112
well-buried hydrophobics
MW 321.4 · logP 2.17 · TPSA 36.4
 		50.1 0.72 2.6237 -0.9328 0 30.47 321.4 2.17 36.4 3.720 0.44 0.44 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 30.5
T18
T18
 12 2
Front 2
KB_HAT_114
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 406.5 · logP 4.37 · TPSA 98.7
 		49.7 0.67 2.6333 -0.6380 1 26.24 406.5 4.37 98.7 2.876 0.19 0.85 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; high strain Δ 26.2
T18
T18
 13 2
Front 2
Z30000990
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 489.6 · logP 3.21 · TPSA 106.4
 		41.4 0.29 7.0467 -0.6092 0 12.24 489.6 3.21 106.4 2.318 0.26 0.70 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 15 protein contact clashes; moderate strain Δ 12.2
T18
T18
 14 2
Front 2
TC458
well-buried hydrophobics
MW 453.6 · logP 4.18 · TPSA 80.4
 		39.9 0.30 6.7567 -0.6763 2 21.66 453.6 4.18 80.4 5.318 0.33 0.57 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 10 clashes; 16 protein contact clashes; high strain Δ 21.7
T18
T18
 15 3
Front 3
KB_chagas_152
well-buried hydrophobics, native-like contacts
MW 290.8 · logP 2.17 · TPSA 48.2
 		52.9 0.68 1.1079 -0.6807 1 18.55 290.8 2.17 48.2 3.706 0.59 0.66 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; moderate strain Δ 18.6
T18
T18
 16 3
Front 3
Z104472628
well-buried hydrophobics, reasonable synthesis profile
MW 278.3 · logP 0.90 · TPSA 101.2
 		51.1 0.71 3.5665 -1.1879 0 25.60 278.3 0.90 101.2 2.909 0.58 0.43 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 25.6
T18
T18
 17 3
Front 3
TC409
well-buried hydrophobics
MW 366.5 · logP 2.92 · TPSA 91.7
 		50.4 0.68 2.1752 -0.8371 0 16.38 366.5 2.92 91.7 3.323 0.41 0.57 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 16.4
T18
T18
 18 3
Front 3
KB_chagas_183
well-buried hydrophobics
MW 339.4 · logP 3.11 · TPSA 76.3
 		49.9 0.62 3.1635 -0.8111 0 13.37 339.4 3.11 76.3 4.012 0.41 0.59 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T18
T18
 19 3
Front 3
NMT-TY0705
well-buried hydrophobics, reasonable synthesis profile
MW 304.4 · logP 2.00 · TPSA 89.3
 		46.3 0.67 3.2274 -1.0163 1 10.97 304.4 2.00 89.3 1.820 0.38 0.43 0 0 0.85 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T18
T18
 20 4
Front 4
ulfkktlib_1496
well-buried hydrophobics, clean safety profile
MW 317.4 · logP -1.08 · TPSA 79.0
 		57.1 0.71 2.1517 -0.9133 1 28.60 317.4 -1.08 79.0 3.532 0.87 0.63 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 28.6
T18
T18
 21 4
Front 4
Z104472626
well-buried hydrophobics, reasonable synthesis profile
MW 250.3 · logP 0.28 · TPSA 101.2
 		52.8 0.70 3.8663 -1.2608 0 27.61 250.3 0.28 101.2 2.893 0.70 0.43 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 27.6
T18
T18
 22 4
Front 4
NMT-TY0563
well-buried hydrophobics, reasonable synthesis profile
MW 355.4 · logP 0.77 · TPSA 149.9
 		51.8 0.66 3.0589 -0.9396 0 25.47 355.4 0.77 149.9 2.478 0.51 0.52 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 25.5
T18
T18
 23 4
Front 4
Z108563960
well-buried hydrophobics, reasonable synthesis profile
MW 377.4 · logP 3.39 · TPSA 91.9
 		50.5 0.59 3.1887 -0.7415 0 14.03 377.4 3.39 91.9 2.005 0.41 0.56 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 14.0
T18
T18
 24 4
Front 4
OHD_Leishmania_466
well-buried hydrophobics
MW 319.4 · logP 2.43 · TPSA 46.0
 		47.0 0.62 1.8435 -0.6905 1 10.21 319.4 2.43 46.0 4.228 0.44 0.57 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T18
T18
 25 4
Front 4
KB_chagas_64
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 418.5 · logP 3.13 · TPSA 77.3
 		44.2 0.41 5.3300 -0.6841 1 12.18 418.5 3.13 77.3 2.114 0.37 0.70 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 12 protein contact clashes; moderate strain Δ 12.2
T18
T18
 26 4
Front 4
Z56854609
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 360.8 · logP 5.64 · TPSA 49.8
 		43.8 0.53 3.8396 -0.7390 0 12.63 360.8 5.64 49.8 1.874 0.03 0.69 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 12.6
T18
T18
 27 4
Front 4
KB_chagas_214
well-buried hydrophobics
MW 414.4 · logP 2.98 · TPSA 80.0
 		43.1 0.53 3.6179 -0.6742 1 11.95 414.4 2.98 80.0 3.544 0.26 0.63 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T18
T18
 28 4
Front 4
ulfkktlib_2994
well-buried hydrophobics, native-like contacts
MW 400.5 · logP 4.80 · TPSA 64.4
 		36.8 0.59 2.9651 -0.6703 2 14.01 400.5 4.80 64.4 3.623 0.00 0.69 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 14.0
T18
T18
 29 5
Front 5
Z130192198
well-buried hydrophobics, reasonable synthesis profile
MW 338.4 · logP 1.63 · TPSA 51.5
 		50.8 0.56 3.0535 -0.7095 0 17.15 338.4 1.63 51.5 3.192 0.61 0.51 0 0 0.74 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 17.2
T18
T18
 30 5
Front 5
Z1954804578
well-buried hydrophobics, reasonable synthesis profile
MW 264.3 · logP 0.59 · TPSA 101.2
 		49.1 0.65 4.2402 -1.1896 0 27.62 264.3 0.59 101.2 2.925 0.58 0.43 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 27.6
T18
T18
 31 5
Front 5
KB_chagas_173
well-buried hydrophobics
MW 423.5 · logP 1.39 · TPSA 63.9
 		49.0 0.52 3.8754 -0.6670 0 19.87 423.5 1.39 63.9 3.928 0.64 0.47 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 19.9
T18
T18
 32 5
Front 5
Z56811143
well-buried hydrophobics, reasonable synthesis profile
MW 423.9 · logP 3.53 · TPSA 75.3
 		48.8 0.57 3.3275 -0.7292 0 19.41 423.9 3.53 75.3 2.288 0.37 0.59 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 19.4
T18
T18
 33 5
Front 5
OHD_TB2021_104
well-buried hydrophobics, reasonable synthesis profile
MW 325.5 · logP 4.22 · TPSA 41.5
 		46.9 0.61 2.8064 -0.8292 1 15.32 325.5 4.22 41.5 2.336 0.44 0.49 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T18
T18
 34 5
Front 5
KB_chagas_34
well-buried hydrophobics
MW 433.5 · logP 1.79 · TPSA 56.2
 		46.8 0.56 3.4575 -0.6988 2 13.37 433.5 1.79 56.2 4.590 0.61 0.63 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 13.4
T18
T18
 35 5
Front 5
Z57159620
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 345.4 · logP 4.54 · TPSA 51.1
 		45.2 0.45 4.8964 -0.7472 1 12.29 345.4 4.54 51.1 2.787 0.37 0.77 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 7 protein contact clashes; moderate strain Δ 12.3
T18
T18
 36 5
Front 5
Z56774554
well-buried hydrophobics
MW 426.5 · logP 3.61 · TPSA 94.5
 		44.7 0.38 5.7946 -0.6975 0 14.90 426.5 3.61 94.5 3.925 0.52 0.61 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 17 clashes; 9 protein contact clashes; moderate strain Δ 14.9
T18
T18
 37 5
Front 5
ulfkktlib_1655
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 449.5 · logP 3.99 · TPSA 88.1
 		42.3 0.28 6.0596 -0.5243 0 16.09 449.5 3.99 88.1 2.826 0.37 0.73 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 18 clashes; 9 protein contact clashes; moderate strain Δ 16.1
T18
T18
 38 5
Front 5
KB_HAT_38
well-buried hydrophobics, reasonable synthesis profile
MW 411.5 · logP 4.43 · TPSA 76.4
 		39.7 0.45 4.6031 -0.6668 1 13.62 411.5 4.43 76.4 2.061 0.15 0.57 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 13.6
T18
T18
 39 5
Front 5
Z18770259
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 363.5 · logP 5.92 · TPSA 20.3
 		39.3 0.57 3.6870 -0.8319 2 18.73 363.5 5.92 20.3 2.124 0.03 0.69 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; moderate strain Δ 18.7
T18
T18
 40 6
Front 6
KB_chagas_164
well-buried hydrophobics
MW 338.4 · logP 1.85 · TPSA 108.1
 		50.0 0.62 3.2898 -0.9138 0 26.23 338.4 1.85 108.1 3.506 0.55 0.56 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 26.2
T18
T18
 41 6
Front 6
Z1530532754
well-buried hydrophobics, reasonable synthesis profile
MW 404.0 · logP 3.94 · TPSA 30.0
 		47.1 0.53 3.8961 -0.7673 0 15.09 404.0 3.94 30.0 2.279 0.41 0.51 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.1
T18
T18
 42 6
Front 6
Z266764884
well-buried hydrophobics, reasonable synthesis profile
MW 322.4 · logP 3.11 · TPSA 79.9
 		46.5 0.53 3.3989 -0.7316 0 21.50 322.4 3.11 79.9 2.104 0.41 0.46 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 21.5
T18
T18
 43 6
Front 6
MK151
well-buried hydrophobics
MW 409.5 · logP 3.80 · TPSA 100.6
 		44.4 0.59 3.3705 -0.7905 2 25.07 409.5 3.80 100.6 3.511 0.49 0.61 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 25.1
T18
T18
 44 6
Front 6
KB_Leish_36
well-buried hydrophobics
MW 350.5 · logP 2.08 · TPSA 108.1
 		42.7 0.55 3.8317 -0.7922 2 17.62 350.5 2.08 108.1 3.977 0.41 0.59 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 17.6
T18
T18
 45 6
Front 6
KB_Leish_32
well-buried hydrophobics, reasonable synthesis profile
MW 466.6 · logP 2.53 · TPSA 88.9
 		41.1 0.40 4.8357 -0.5806 1 16.40 466.6 2.53 88.9 3.054 0.37 0.57 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 16.4
T18
T18
 46 6
Front 6
KB_chagas_188
native-like contacts, reasonable synthesis profile
MW 422.5 · logP 4.60 · TPSA 71.3
 		38.4 0.51 3.3031 -0.6057 3 13.22 422.5 4.60 71.3 2.798 0.15 0.77 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.2
T18
T18
 47 6
Front 6
OSA_Lib_183
native-like contacts
MW 502.7 · logP 1.88 · TPSA 44.6
 		26.1 0.34 4.3112 -0.3620 8 18.04 502.7 1.88 44.6 5.472 0.58 0.69 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 18.0
T18
T18
 48 7
Front 7
NMT-TY1020
well-buried hydrophobics, reasonable synthesis profile
MW 310.3 · logP 0.30 · TPSA 119.7
 		47.7 0.55 5.0813 -1.0632 0 33.33 310.3 0.30 119.7 3.048 0.70 0.43 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 33.3
T18
T18
 49 7
Front 7
Z33598736
well-buried hydrophobics, reasonable synthesis profile
MW 386.5 · logP 3.47 · TPSA 75.3
 		47.5 0.50 3.9784 -0.6890 0 23.31 386.5 3.47 75.3 1.928 0.41 0.57 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 23.3
T18
T18
 50 7
Front 7
KB_HAT_169
well-buried hydrophobics, reasonable synthesis profile
MW 425.5 · logP 3.31 · TPSA 108.1
 		47.4 0.51 3.6312 -0.6452 0 24.07 425.5 3.31 108.1 2.209 0.41 0.61 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 24.1
T19
T19
 1 1
Front 1 (non-dominated)
Z44312036
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 252.3 · logP 3.95 · TPSA 49.8
 		55.7 0.84 1.3775 -1.3816 0 9.06 252.3 3.95 49.8 2.401 0.55 0.13 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T19
T19
 2 1
Front 1 (non-dominated)
Z56843767
well-buried hydrophobics, reasonable synthesis profile
MW 289.3 · logP 3.29 · TPSA 59.3
 		54.2 0.71 3.7495 -1.3758 0 11.32 289.3 3.29 59.3 2.261 0.55 0.27 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes
T19
T19
 3 1
Front 1 (non-dominated)
OHD_Babesia_33
well-buried hydrophobics, reasonable synthesis profile
MW 338.8 · logP 4.07 · TPSA 62.2
 		50.6 0.72 3.4307 -1.2775 2 6.13 338.8 4.07 62.2 2.359 0.44 0.25 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes
T19
T19
 4 1
Front 1 (non-dominated)
Z56854609
well-buried hydrophobics, reasonable synthesis profile
MW 360.8 · logP 5.64 · TPSA 49.8
 		43.8 0.67 3.5688 -1.1838 0 6.29 360.8 5.64 49.8 1.874 0.03 0.21 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes
T19
T19
 5 2
Front 2
OHD_Leishmania_93
strong docking, well-buried hydrophobics
MW 287.3 · logP 0.75 · TPSA 62.2
 		55.3 0.82 1.2375 -1.2714 0 16.25 287.3 0.75 62.2 4.165 0.67 0.22 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; moderate strain Δ 16.2
T19
T19
 6 2
Front 2
ulfkktlib_307
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 311.3 · logP 3.05 · TPSA 76.4
 		52.6 0.81 2.2848 -1.3490 1 10.86 311.3 3.05 76.4 2.339 0.44 0.22 0 0 0.92 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T19
T19
 7 2
Front 2
Z49732247
well-buried hydrophobics, reasonable synthesis profile
MW 311.3 · logP 1.70 · TPSA 107.9
 		50.4 0.70 3.3501 -1.2636 2 13.29 311.3 1.70 107.9 2.498 0.55 0.22 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 13.3
T19
T19
 8 2
Front 2
ulfkktlib_971
well-buried hydrophobics, reasonable synthesis profile
MW 313.4 · logP 5.36 · TPSA 43.1
 		48.7 0.74 2.9995 -1.3061 1 8.31 313.4 5.36 43.1 2.249 0.33 0.21 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes
T19
T19
 9 2
Front 2
OHD_TB2021_75
strong docking, well-buried hydrophobics
MW 369.5 · logP 2.86 · TPSA 86.9
 		48.2 0.76 1.9419 -1.1147 2 9.78 369.5 2.86 86.9 3.481 0.41 0.23 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T19
T19
 10 2
Front 2
Z46148416
well-buried hydrophobics, reasonable synthesis profile
MW 364.9 · logP 5.70 · TPSA 45.8
 		42.7 0.72 2.9990 -1.2207 0 19.18 364.9 5.70 45.8 2.344 0.03 0.17 0 0 0.37 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 19.2
T19
T19
 11 2
Front 2
Z27782962
well-buried hydrophobics, reasonable synthesis profile
MW 373.8 · logP 5.45 · TPSA 46.9
 		40.5 0.62 3.8020 -1.1594 0 10.33 373.8 5.45 46.9 1.779 0.03 0.15 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes
T19
T19
 12 2
Front 2
OHD_Leishmania_53
well-buried hydrophobics, reasonable synthesis profile
MW 361.8 · logP 5.20 · TPSA 50.3
 		39.8 0.57 4.6094 -1.1797 0 6.27 361.8 5.20 50.3 2.606 0.03 0.21 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes
T19
T19
 13 3
Front 3
OHD_TB2021_30
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 303.3 · logP 1.26 · TPSA 105.2
 		53.5 0.81 2.2722 -1.3959 0 24.00 303.3 1.26 105.2 2.740 0.58 0.28 0 0 0.33 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 24.0
T19
T19
 14 3
Front 3
Z49614230
well-buried hydrophobics, reasonable synthesis profile
MW 298.3 · logP 1.43 · TPSA 110.4
 		53.0 0.73 2.9098 -1.3211 1 15.25 298.3 1.43 110.4 2.505 0.64 0.20 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 15.2
T19
T19
 15 3
Front 3
ulfkktlib_605
well-buried hydrophobics, reasonable synthesis profile
MW 290.4 · logP 2.90 · TPSA 30.2
 		50.1 0.74 3.2569 -1.4485 1 12.55 290.4 2.90 30.2 3.022 0.55 0.21 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 12.5
T19
T19
 16 3
Front 3
Z19750428
well-buried hydrophobics, reasonable synthesis profile
MW 363.4 · logP 5.33 · TPSA 51.5
 		42.2 0.67 3.1130 -1.1637 1 12.01 363.4 5.33 51.5 1.985 0.03 0.29 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.0
T19
T19
 17 3
Front 3
Z56773008
well-buried hydrophobics, reasonable synthesis profile
MW 340.4 · logP 5.86 · TPSA 73.6
 		39.8 0.69 2.8781 -1.1870 0 10.67 340.4 5.86 73.6 2.428 0.00 0.23 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T19
T19
 18 3
Front 3
Z27787239
well-buried hydrophobics, reasonable synthesis profile
MW 432.3 · logP 5.86 · TPSA 46.9
 		39.2 0.53 4.8032 -1.1168 0 7.56 432.3 5.86 46.9 1.877 0.03 0.23 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 9 protein contact clashes
T19
T19
 19 3
Front 3
OHD_Leishmania_77
well-buried hydrophobics
MW 395.4 · logP 5.11 · TPSA 44.0
 		38.4 0.62 3.4118 -1.0461 1 11.28 395.4 5.11 44.0 3.280 0.07 0.14 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T19
T19
 20 3
Front 3
Z27787183
well-buried hydrophobics, reasonable synthesis profile
MW 418.3 · logP 5.55 · TPSA 46.9
 		38.4 0.51 5.0760 -1.1272 0 7.63 418.3 5.55 46.9 1.818 0.03 0.21 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 10 protein contact clashes
T19
T19
 21 4
Front 4
Z49719002
well-buried hydrophobics, reasonable synthesis profile
MW 280.7 · logP 1.69 · TPSA 110.9
 		48.1 0.70 4.3335 -1.5638 0 38.35 280.7 1.69 110.9 2.708 0.55 0.28 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 38.3
T19
T19
 22 4
Front 4
KB_HAT_83
well-buried hydrophobics
MW 325.4 · logP 0.72 · TPSA 103.1
 		47.4 0.70 2.6158 -1.1906 2 23.19 325.4 0.72 103.1 3.841 0.58 0.28 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 23.2
T19
T19
 23 4
Front 4
OHD_TC1_13
well-buried hydrophobics
MW 358.4 · logP 2.66 · TPSA 66.0
 		47.1 0.67 3.8703 -1.2608 0 17.42 358.4 2.66 66.0 3.444 0.44 0.24 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 17.4
T19
T19
 24 4
Front 4
OHD_TB2021_31
well-buried hydrophobics, reasonable synthesis profile
MW 344.4 · logP 2.51 · TPSA 101.6
 		46.2 0.67 3.5665 -1.2388 0 22.16 344.4 2.51 101.6 2.494 0.37 0.21 0 0 0.34 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 22.2
T19
T19
 25 4
Front 4
OHD_Leishmania_75
well-buried hydrophobics, reasonable synthesis profile
MW 302.4 · logP 2.98 · TPSA 56.9
 		46.1 0.67 4.3781 -1.3816 1 23.40 302.4 2.98 56.9 3.190 0.44 0.24 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 23.4
T19
T19
 26 4
Front 4
Z19696461
well-buried hydrophobics, reasonable synthesis profile
MW 352.4 · logP 2.97 · TPSA 80.9
 		46.1 0.56 5.0467 -1.2712 1 11.07 352.4 2.97 80.9 2.304 0.52 0.20 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 12 protein contact clashes
T19
T19
 27 4
Front 4
KB_Leish_101
well-buried hydrophobics
MW 341.5 · logP 2.23 · TPSA 70.9
 		44.9 0.62 4.3678 -1.2178 0 27.67 341.5 2.23 70.9 4.781 0.44 0.23 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 27.7
T19
T19
 28 4
Front 4
Z56850314
well-buried hydrophobics
MW 350.4 · logP 3.72 · TPSA 79.5
 		44.4 0.70 4.4688 -1.4015 1 27.08 350.4 3.72 79.5 3.857 0.41 0.17 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 27.1
T19
T19
 29 4
Front 4
Z235544486
well-buried hydrophobics, reasonable synthesis profile
MW 377.5 · logP 4.14 · TPSA 68.0
 		42.4 0.64 3.3575 -1.1681 2 11.52 377.5 4.14 68.0 2.234 0.25 0.23 0 0 0.40 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes
T19
T19
 30 4
Front 4
Z46148418
well-buried hydrophobics, reasonable synthesis profile
MW 376.4 · logP 4.76 · TPSA 75.2
 		42.2 0.68 2.7557 -1.1154 0 29.71 376.4 4.76 75.2 2.471 0.15 0.23 0 0 0.39 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 29.7
T19
T19
 31 4
Front 4
OSA_Lib_211
well-buried hydrophobics
MW 417.4 · logP 4.45 · TPSA 24.7
 		38.8 0.55 4.8229 -1.1578 0 14.93 417.4 4.45 24.7 5.129 0.21 0.25 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.9
T19
T19
 32 4
Front 4
Z28139319
well-buried hydrophobics, reasonable synthesis profile
MW 383.5 · logP 5.11 · TPSA 56.2
 		38.6 0.50 4.7849 -1.0350 0 10.97 383.5 5.11 56.2 1.839 0.07 0.23 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 8 protein contact clashes
T19
T19
 33 4
Front 4
KB_Leish_77
well-buried hydrophobics, reasonable synthesis profile
MW 398.4 · logP 2.97 · TPSA 121.4
 		38.3 0.38 6.4668 -1.0451 0 10.40 398.4 2.97 121.4 2.629 0.26 0.23 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 17 protein contact clashes
T19
T19
 34 4
Front 4
Z27787186
well-buried hydrophobics, reasonable synthesis profile
MW 448.3 · logP 5.56 · TPSA 56.2
 		35.9 0.47 5.0979 -1.0398 1 10.90 448.3 5.56 56.2 1.895 0.03 0.22 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 9 protein contact clashes
T19
T19
 35 5
Front 5
Z56911531
well-buried hydrophobics
MW 348.4 · logP 0.89 · TPSA 92.0
 		48.6 0.69 2.6773 -1.1947 1 24.41 348.4 0.89 92.0 3.601 0.58 0.26 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; high strain Δ 24.4
T19
T19
 36 5
Front 5
Z226979504
well-buried hydrophobics, reasonable synthesis profile
MW 347.4 · logP 4.02 · TPSA 69.1
 		47.5 0.60 4.5486 -1.2735 1 16.45 347.4 4.02 69.1 2.392 0.55 0.23 0 0 0.36 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 16.4
T19
T19
 37 5
Front 5
Z56960414
well-buried hydrophobics, reasonable synthesis profile
MW 331.4 · logP 4.04 · TPSA 58.9
 		47.3 0.65 4.5467 -1.3722 0 20.98 331.4 4.04 58.9 2.369 0.44 0.23 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 21.0
T19
T19
 38 5
Front 5
Z16382127
well-buried hydrophobics, reasonable synthesis profile
MW 403.5 · logP 1.21 · TPSA 106.8
 		47.3 0.55 5.2301 -1.1868 0 22.58 403.5 1.21 106.8 2.899 0.58 0.25 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 22.6
T19
T19
 39 5
Front 5
Z48598167
well-buried hydrophobics, reasonable synthesis profile
MW 320.4 · logP 3.58 · TPSA 42.5
 		46.5 0.65 3.1046 -1.1720 0 25.01 320.4 3.58 42.5 2.680 0.44 0.21 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 25.0
T19
T19
 40 5
Front 5
Z49628521
well-buried hydrophobics, reasonable synthesis profile
MW 331.3 · logP 2.63 · TPSA 90.8
 		46.5 0.58 4.6994 -1.2436 0 17.02 331.3 2.63 90.8 2.343 0.41 0.31 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 17.0
T19
T19
 41 5
Front 5
Z45956720
well-buried hydrophobics, reasonable synthesis profile
MW 307.3 · logP 4.13 · TPSA 51.6
 		46.3 0.49 4.6868 -1.0927 0 14.80 307.3 4.13 51.6 2.252 0.55 0.21 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 14.8
T19
T19
 42 5
Front 5
ulfkktlib_445
well-buried hydrophobics, reasonable synthesis profile
MW 427.3 · logP 3.78 · TPSA 68.4
 		44.1 0.57 3.5325 -1.0015 1 17.90 427.3 3.78 68.4 2.699 0.44 0.21 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 17.9
T19
T19
 43 5
Front 5
Z56795021
well-buried hydrophobics, reasonable synthesis profile
MW 332.4 · logP 3.83 · TPSA 84.1
 		42.9 0.62 4.8125 -1.3282 1 23.62 332.4 3.83 84.1 2.951 0.41 0.13 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 23.6
T19
T19
 44 5
Front 5
Z28296909
well-buried hydrophobics, reasonable synthesis profile
MW 437.5 · logP 4.68 · TPSA 79.4
 		39.2 0.48 5.2254 -1.0446 0 13.62 437.5 4.68 79.4 2.119 0.12 0.27 0 0 0.49 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 13 protein contact clashes; moderate strain Δ 13.6
T19
T19
 45 5
Front 5
KB_Leish_175
reasonable synthesis profile
MW 402.5 · logP 3.87 · TPSA 117.4
 		38.9 0.55 4.3197 -1.0219 4 20.68 402.5 3.87 117.4 2.957 0.37 0.25 0 0 0.37 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 20.7
T19
T19
 46 5
Front 5
Z56770542
well-buried hydrophobics, reasonable synthesis profile
MW 355.5 · logP 5.78 · TPSA 29.4
 		38.2 0.62 3.9062 -1.2124 0 15.91 355.5 5.78 29.4 3.227 0.03 0.21 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 15.9
T19
T19
 47 5
Front 5
Z45612906
well-buried hydrophobics, reasonable synthesis profile
MW 394.5 · logP 5.38 · TPSA 59.1
 		38.1 0.59 4.0341 -1.2018 0 13.28 394.5 5.38 59.1 1.934 0.03 0.14 0 0 0.51 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 13.3
T19
T19
 48 5
Front 5
Z56964569
well-buried hydrophobics, reasonable synthesis profile
MW 418.5 · logP 5.28 · TPSA 69.0
 		31.8 0.51 4.8990 -1.0697 3 14.70 418.5 5.28 69.0 2.215 0.00 0.14 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 12 protein contact clashes; moderate strain Δ 14.7
T19
T19
 49 6
Front 6
KB_HAT_101
well-buried hydrophobics
MW 370.5 · logP 2.04 · TPSA 114.1
 		44.5 0.68 3.0034 -1.1617 1 21.67 370.5 2.04 114.1 4.104 0.41 0.25 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 21.7
T19
T19
 50 6
Front 6
ulfkktlib_601
well-buried hydrophobics, reasonable synthesis profile
MW 344.4 · logP 3.61 · TPSA 30.2
 		43.0 0.59 4.1946 -1.2349 0 14.16 344.4 3.61 30.2 3.092 0.33 0.24 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 6 protein contact clashes; moderate strain Δ 14.2
T20
T20
 1 1
Front 1 (non-dominated)
TC345
strong docking, well-buried hydrophobics, native-like contacts
MW 222.2 · logP -0.19 · TPSA 107.0
 		66.2 0.92 1.8496 -1.2639 0 13.76 222.2 -0.19 107.0 3.167 0.76 0.71 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 13.8
T20
T20
 2 1
Front 1 (non-dominated)
OHD_TB2021_30
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 303.3 · logP 1.26 · TPSA 105.2
 		60.0 0.69 2.9404 -0.8243 1 9.73 303.3 1.26 105.2 2.740 0.58 0.91 0 0 0.33 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T20
T20
 3 1
Front 1 (non-dominated)
Z56763036
well-buried hydrophobics, native-like contacts
MW 322.4 · logP 3.29 · TPSA 87.0
 		57.9 0.74 1.8745 -0.7558 1 14.58 322.4 3.29 87.0 3.616 0.55 0.87 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; moderate strain Δ 14.6
T20
T20
 4 1
Front 1 (non-dominated)
OHD_ACDS_29
strong docking, well-buried hydrophobics, native-like contacts
MW 326.4 · logP 2.77 · TPSA 106.8
 		55.7 0.80 2.6919 -1.0156 2 6.86 326.4 2.77 106.8 3.078 0.41 0.70 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T20
T20
 5 1
Front 1 (non-dominated)
KB_HAT_98
well-buried hydrophobics, native-like contacts
MW 369.5 · logP 2.41 · TPSA 112.8
 		55.6 0.74 2.5020 -0.7666 0 18.54 369.5 2.41 112.8 3.684 0.41 0.78 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 18.5
T20
T20
 6 1
Front 1 (non-dominated)
OHD_TB2021_31
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 344.4 · logP 2.51 · TPSA 101.6
 		52.6 0.57 3.8816 -0.7220 1 9.08 344.4 2.51 101.6 2.494 0.37 0.85 0 0 0.34 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T20
T20
 7 1
Front 1 (non-dominated)
TC131
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 345.4 · logP 5.53 · TPSA 41.5
 		49.2 0.61 3.3315 -0.7575 0 6.92 345.4 5.53 41.5 3.055 0.21 0.73 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes
T20
T20
 8 1
Front 1 (non-dominated)
KB_HAT_96
well-buried hydrophobics, native-like contacts
MW 414.5 · logP 2.35 · TPSA 136.6
 		47.0 0.54 3.8549 -0.5808 4 12.69 414.5 2.35 136.6 3.562 0.34 0.81 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 12.7
T20
T20
 9 1
Front 1 (non-dominated)
TC493
well-buried hydrophobics
MW 441.7 · logP 4.73 · TPSA 41.9
 		41.3 0.45 4.3339 -0.5406 5 17.86 441.7 4.73 41.9 5.106 0.21 0.38 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 17.9
T20
T20
 10 2
Front 2
Z2940609369
strong docking, well-buried hydrophobics, native-like contacts
MW 271.3 · logP 2.23 · TPSA 72.7
 		58.5 0.75 2.0178 -0.9063 0 11.56 271.3 2.23 72.7 2.818 0.55 0.81 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T20
T20
 11 2
Front 2
Z25747797
well-buried hydrophobics, native-like contacts
MW 404.5 · logP 1.77 · TPSA 121.6
 		57.5 0.58 3.0716 -0.5716 2 26.56 404.5 1.77 121.6 3.696 0.55 0.68 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 26.6
T20
T20
 12 2
Front 2
OHD_TB2021_100
well-buried hydrophobics, native-like contacts
MW 292.8 · logP 0.74 · TPSA 79.1
 		55.0 0.65 3.2500 -0.8558 0 14.78 292.8 0.74 79.1 4.329 0.61 0.70 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T20
T20
 13 2
Front 2
OHD_ACDS_25
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 344.2 · logP 5.05 · TPSA 57.6
 		54.1 0.70 2.5782 -0.8176 0 12.01 344.2 5.05 57.6 2.481 0.25 0.87 0 0 0.48 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 12.0
T20
T20
 14 2
Front 2
OHD_TB2021_1
well-buried hydrophobics, native-like contacts
MW 352.3 · logP 3.44 · TPSA 41.8
 		51.1 0.71 1.6836 -0.7087 4 9.13 352.3 3.44 41.8 3.529 0.44 0.73 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes
T20
T20
 15 3
Front 3
Z57176222
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 302.2 · logP 1.99 · TPSA 131.4
 		54.9 0.68 2.4223 -0.7703 0 13.40 302.2 1.99 131.4 2.545 0.45 0.71 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 13.4
T20
T20
 16 3
Front 3
MK29
well-buried hydrophobics, reasonable synthesis profile
MW 342.4 · logP 4.31 · TPSA 69.9
 		52.0 0.69 2.5793 -0.7928 4 15.57 342.4 4.31 69.9 2.737 0.59 0.61 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 15.6
T20
T20
 17 3
Front 3
Z31232118
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 345.8 · logP 5.56 · TPSA 37.8
 		50.6 0.59 3.1229 -0.6966 0 8.88 345.8 5.56 37.8 1.820 0.21 0.85 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes
T20
T20
 18 3
Front 3
KB_Leish_168
well-buried hydrophobics, native-like contacts
MW 372.5 · logP 2.76 · TPSA 101.0
 		49.8 0.60 3.3518 -0.7009 2 16.99 372.5 2.76 101.0 3.907 0.41 0.78 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 17.0
T20
T20
 19 3
Front 3
OHD_Leishmania_324
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 412.4 · logP 6.27 · TPSA 51.9
 		46.2 0.67 2.4676 -0.7227 2 11.40 412.4 6.27 51.9 2.850 0.03 0.83 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes
T20
T20
 20 3
Front 3
Z59307873
well-buried hydrophobics, reasonable synthesis profile
MW 433.9 · logP 3.68 · TPSA 82.6
 		46.1 0.52 3.9869 -0.6348 2 11.22 433.9 3.68 82.6 2.774 0.41 0.53 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T20
T20
 21 3
Front 3
KB_Leish_102
39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
MW 310.4 · logP 1.57 · TPSA 50.9
 		46.0 0.69 2.9889 -0.9000 7 16.48 310.4 1.57 50.9 4.564 0.61 0.43 0 0 0.77 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 16.5
T20
T20
 22 3
Front 3
Z29884022
reasonable synthesis profile
MW 337.4 · logP 3.24 · TPSA 60.7
 		42.7 0.62 2.5936 -0.6426 10 12.49 337.4 3.24 60.7 2.718 0.44 0.53 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 12.5
T20
T20
 23 4
Front 4
OHD_TC2_69
well-buried hydrophobics, native-like contacts, clean safety profile
MW 283.3 · logP -2.26 · TPSA 112.2
 		55.6 0.65 3.1796 -0.9042 2 33.67 283.3 -2.26 112.2 4.898 0.87 0.87 0 0 0.50 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 33.7
T20
T20
 24 4
Front 4
KB_chagas_164
well-buried hydrophobics, native-like contacts
MW 338.4 · logP 1.85 · TPSA 108.1
 		51.6 0.59 4.1996 -0.8819 2 15.61 338.4 1.85 108.1 3.506 0.55 0.76 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 15.6
T20
T20
 25 4
Front 4
Z31231479
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 340.4 · logP 4.64 · TPSA 67.8
 		50.5 0.55 3.4010 -0.6960 0 12.32 340.4 4.64 67.8 2.022 0.37 0.81 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 12.3
T20
T20
 26 4
Front 4
ulfkktlib_1019
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 411.5 · logP 3.78 · TPSA 84.2
 		49.8 0.50 3.6627 -0.5615 1 16.06 411.5 3.78 84.2 2.191 0.41 0.83 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 16.1
T20
T20
 27 4
Front 4
NMT-TY0411
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 313.4 · logP 0.81 · TPSA 147.1
 		49.4 0.62 4.1258 -0.9680 0 25.12 313.4 0.81 147.1 2.829 0.45 0.71 0 0 0.42 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 25.1
T20
T20
 28 4
Front 4
Z44355105
well-buried hydrophobics, reasonable synthesis profile
MW 344.4 · logP 3.20 · TPSA 62.7
 		48.3 0.61 3.6778 -0.8200 0 22.66 344.4 3.20 62.7 2.304 0.41 0.61 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 22.7
T20
T20
 29 4
Front 4
Z1037335832
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 341.4 · logP 5.18 · TPSA 58.0
 		47.3 0.56 3.4333 -0.6787 2 12.97 341.4 5.18 58.0 2.443 0.25 0.78 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 13.0
T20
T20
 30 4
Front 4
OSA_Lib_316
well-buried hydrophobics, native-like contacts
MW 427.6 · logP 2.76 · TPSA 44.1
 		46.6 0.61 2.6633 -0.5636 3 18.25 427.6 2.76 44.1 5.217 0.44 0.70 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 18.2
T20
T20
 31 4
Front 4
KB_Leish_1
well-buried hydrophobics, native-like contacts
MW 464.4 · logP 3.89 · TPSA 63.0
 		46.3 0.55 3.8045 -0.6420 0 19.48 464.4 3.89 63.0 4.256 0.33 0.70 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 19.5
T20
T20
 32 4
Front 4
Z223755400
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 381.4 · logP 4.43 · TPSA 88.6
 		44.3 0.51 4.3181 -0.6539 2 15.31 381.4 4.43 88.6 2.756 0.15 0.81 0 0 0.40 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 16 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T20
T20
 33 5
Front 5
Z56891526
well-buried hydrophobics, native-like contacts, clean safety profile
MW 280.3 · logP -0.53 · TPSA 92.0
 		55.2 0.62 2.7666 -0.8002 1 28.69 280.3 -0.53 92.0 3.788 0.78 0.91 0 0 0.44 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 28.7
T20
T20
 34 5
Front 5
OHD_Leishmania_116
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 323.4 · logP 1.95 · TPSA 62.5
 		52.2 0.60 3.1688 -0.7195 2 22.29 323.4 1.95 62.5 2.868 0.55 0.78 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 22.3
T20
T20
 35 5
Front 5
OHD_TB2019_3
well-buried hydrophobics, native-like contacts
MW 469.4 · logP 1.84 · TPSA 82.6
 		52.0 0.52 3.7709 -0.6561 0 14.67 469.4 1.84 82.6 3.668 0.58 0.83 0 0 0.36 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 14.7
T20
T20
 36 5
Front 5
KB_HAT_116
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 418.3 · logP 2.94 · TPSA 99.2
 		50.9 0.52 4.1070 -0.6663 0 25.23 418.3 2.94 99.2 2.795 0.41 0.91 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 25.2
T20
T20
 37 5
Front 5
OHD_TC1_151
well-buried hydrophobics, native-like contacts
MW 393.8 · logP 1.81 · TPSA 100.6
 		50.8 0.58 3.7445 -0.7742 0 26.75 393.8 1.81 100.6 3.681 0.55 0.74 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 26.8
T20
T20
 38 5
Front 5
KB_HAT_30
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 357.4 · logP 2.05 · TPSA 105.8
 		50.0 0.53 3.7946 -0.6877 2 15.04 357.4 2.05 105.8 2.088 0.44 0.81 0 0 0.76 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 15.0
T20
T20
 39 5
Front 5
ulfkktlib_2067
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 354.4 · logP 2.54 · TPSA 96.9
 		49.7 0.55 3.5174 -0.6946 2 15.71 354.4 2.54 96.9 2.955 0.44 0.83 0 0 0.56 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 15.7
T20
T20
 40 5
Front 5
NMT-TY0622
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 381.5 · logP 1.77 · TPSA 144.0
 		47.5 0.55 4.6447 -0.8592 0 30.50 381.5 1.77 144.0 2.703 0.39 0.85 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 30.5
T20
T20
 41 5
Front 5
OHD_Leishmania_376
well-buried hydrophobics, native-like contacts
MW 349.4 · logP 2.66 · TPSA 106.8
 		47.1 0.48 4.7688 -0.7193 2 15.25 349.4 2.66 106.8 3.285 0.41 0.76 0 0 0.75 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 15.2
T20
T20
 42 5
Front 5
OSA_Lib_303
well-buried hydrophobics, native-like contacts
MW 398.6 · logP 3.42 · TPSA 29.4
 		46.3 0.52 2.9399 -0.4723 2 16.07 398.6 3.42 29.4 4.902 0.44 0.76 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 16.1
T20
T20
 43 5
Front 5
Z48856699
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 386.5 · logP 5.51 · TPSA 66.9
 		42.7 0.52 3.6442 -0.6440 0 17.42 386.5 5.51 66.9 2.100 0.03 0.74 0 0 0.47 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 17.4
T20
T20
 44 5
Front 5
OSA_Lib_280
native-like contacts
MW 433.7 · logP 2.67 · TPSA 24.3
 		41.5 0.55 2.9092 -0.5149 6 18.40 433.7 2.67 24.3 5.586 0.44 0.66 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 18.4
T20
T20
 45 5
Front 5
Z56857258
native-like contacts
MW 461.5 · logP 5.13 · TPSA 103.5
 		39.0 0.58 2.6814 -0.5316 7 14.02 461.5 5.13 103.5 3.434 0.00 0.91 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.0
T20
T20
 46 5
Front 5
Z56793767
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 378.4 · logP 4.55 · TPSA 66.9
 		37.8 0.25 5.9560 -0.5305 0 16.41 378.4 4.55 66.9 2.846 0.18 0.78 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 17 clashes; 9 protein contact clashes; moderate strain Δ 16.4
T20
T20
 47 5
Front 5
OHD_TbNat_70
native-like contacts
MW 488.7 · logP 5.18 · TPSA 98.0
 		37.6 0.53 3.3688 -0.5476 13 27.55 488.7 5.18 98.0 5.044 0.15 0.70 0 0 0.38 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 27.6
T20
T20
 48 5
Front 5
TC179
native-like contacts
MW 445.6 · logP 6.46 · TPSA 63.3
 		37.3 0.51 3.7371 -0.5420 10 15.68 445.6 6.46 63.3 4.262 0.17 0.91 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 15.7
T20
T20
 49 5
Front 5
KB_chagas_72
native-like contacts, reasonable synthesis profile
MW 472.6 · logP 5.15 · TPSA 80.2
 		36.9 0.52 3.9749 -0.5846 6 19.16 472.6 5.15 80.2 2.853 0.00 0.73 0 0 0.53 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 19.2
T20
T20
 50 5
Front 5
Z56791278
reasonable synthesis profile
MW 383.5 · logP 4.54 · TPSA 54.0
 		33.5 0.54 3.0057 -0.5505 10 16.35 383.5 4.54 54.0 2.346 0.12 0.61 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 16.4
T21
T21
 1 1
Front 1 (non-dominated)
Z104482518
strong docking, well-buried hydrophobics, native-like contacts
MW 189.2 · logP 2.19 · TPSA 53.1
 		64.8 0.87 0.6796 -1.7851 0 8.29 189.2 2.19 53.1 1.718 0.59 0.90 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes
T21
T21
 2 1
Front 1 (non-dominated)
TC229
strong docking, well-buried hydrophobics, native-like contacts
MW 330.5 · logP 4.31 · TPSA 40.5
 		63.1 0.77 1.3705 -1.0594 3 12.74 330.5 4.31 40.5 4.955 0.59 0.76 0 0 0.70 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 5 clashes; 3 protein contact clashes; moderate strain Δ 12.7
T21
T21
 3 1
Front 1 (non-dominated)
Z1198149433
strong docking, well-buried hydrophobics, native-like contacts
MW 176.2 · logP 1.37 · TPSA 62.0
 		62.1 0.93 0.7610 -2.1004 2 2.71 176.2 1.37 62.0 2.167 0.61 0.68 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T21
T21
 4 1
Front 1 (non-dominated)
Z2737721067
strong docking, well-buried hydrophobics, native-like contacts
MW 282.3 · logP 3.59 · TPSA 78.4
 		61.5 0.85 3.2457 -1.4024 1 16.82 282.3 3.59 78.4 2.360 0.52 0.74 0 0 0.69 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 16.8
T21
T21
 5 1
Front 1 (non-dominated)
TC47
native-like contacts
MW 304.5 · logP 4.33 · TPSA 29.5
 		59.9 0.70 3.0712 -0.9071 5 10.04 304.5 4.33 29.5 4.104 0.59 0.67 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 8 clashes; 7 protein contact clashes
T21
T21
 6 1
Front 1 (non-dominated)
TC591
well-buried hydrophobics, native-like contacts
MW 372.5 · logP 4.39 · TPSA 49.7
 		58.6 0.72 3.1845 -0.9250 3 12.97 372.5 4.39 49.7 5.189 0.40 0.79 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.0
T21
T21
 7 1
Front 1 (non-dominated)
Z57281539
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 300.7 · logP 4.12 · TPSA 69.1
 		56.2 0.74 3.4091 -1.1904 0 15.97 300.7 4.12 69.1 2.330 0.44 0.74 0 0 0.67 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 16.0
T21
T21
 8 1
Front 1 (non-dominated)
TC50
well-buried hydrophobics, native-like contacts
MW 302.5 · logP 4.08 · TPSA 32.8
 		56.0 0.72 2.7840 -0.9989 2 10.71 302.5 4.08 32.8 4.702 0.31 0.71 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, geometry warning; 7 clashes; 7 protein contact clashes
T21
T21
 9 1
Front 1 (non-dominated)
TC61
strong docking, well-buried hydrophobics, native-like contacts
MW 377.4 · logP 5.28 · TPSA 20.2
 		54.7 0.77 2.4057 -1.1166 4 11.69 377.4 5.28 20.2 4.588 0.17 0.69 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 5 clashes; 7 protein contact clashes
T21
T21
 10 1
Front 1 (non-dominated)
Z57122620
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 320.3 · logP 4.17 · TPSA 69.1
 		54.3 0.71 3.2730 -1.0109 0 14.02 320.3 4.17 69.1 2.450 0.33 0.77 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 14.0
T21
T21
 11 1
Front 1 (non-dominated)
OHD_Leishmania_346
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 401.7 · logP 4.42 · TPSA 66.4
 		50.9 0.72 3.7081 -1.0710 0 10.23 401.7 4.42 66.4 2.567 0.18 0.73 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes
T21
T21
 12 1
Front 1 (non-dominated)
TC239
well-buried hydrophobics, native-like contacts
MW 353.5 · logP 4.53 · TPSA 56.5
 		49.1 0.74 2.6128 -0.9572 3 14.61 353.5 4.53 56.5 5.310 0.00 0.74 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 14.6
T21
T21
 13 1
Front 1 (non-dominated)
3K7O
well-buried hydrophobics, native-like contacts
MW 258.1 · logP -2.39 · TPSA 164.1
 		43.7 0.00 - - 3 - 258.1 -2.39 164.1 4.789 0.49 1.00 0 0 0.29 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Native reference ligand
T21
T21
 14 2
Front 2
Z1069312128
strong docking, well-buried hydrophobics, native-like contacts
MW 191.3 · logP 0.31 · TPSA 63.7
 		62.8 0.83 1.1687 -1.6262 0 21.03 191.3 0.31 63.7 3.281 0.71 0.78 0 0 0.64 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; high strain Δ 21.0
T21
T21
 15 2
Front 2
Z2298067197
strong docking, well-buried hydrophobics, native-like contacts
MW 207.3 · logP 0.16 · TPSA 81.1
 		61.6 0.83 2.0671 -1.6455 2 10.19 207.3 0.16 81.1 2.947 0.76 0.74 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes
T21
T21
 16 2
Front 2
TC49
native-like contacts
MW 328.5 · logP 3.92 · TPSA 40.5
 		60.9 0.73 2.3436 -0.9811 5 11.92 328.5 3.92 40.5 4.537 0.59 0.76 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 6 clashes; 6 protein contact clashes
T21
T21
 17 2
Front 2
TC327
well-buried hydrophobics, native-like contacts
MW 344.5 · logP 2.68 · TPSA 63.6
 		60.0 0.65 3.8903 -0.8206 1 21.58 344.5 2.68 63.6 5.298 0.59 0.77 0 0 0.84 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 21.6
T21
T21
 18 2
Front 2
TC218
well-buried hydrophobics, native-like contacts
MW 328.5 · logP 4.64 · TPSA 29.5
 		59.9 0.69 3.3591 -0.8829 2 9.83 328.5 4.64 29.5 5.008 0.51 0.67 0 0 0.66 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 6 clashes; 9 protein contact clashes
T21
T21
 19 2
Front 2
OHD_ACDS_23
strong docking, well-buried hydrophobics, native-like contacts
MW 275.4 · logP 3.74 · TPSA 57.6
 		59.0 0.78 2.1719 -1.2585 1 7.97 275.4 3.74 57.6 2.224 0.55 0.74 0 0 0.52 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes
T21
T21
 20 2
Front 2
TC238
well-buried hydrophobics, native-like contacts
MW 342.5 · logP 3.57 · TPSA 36.8
 		59.0 0.70 3.3767 -0.8900 2 12.50 342.5 3.57 36.8 5.588 0.47 0.71 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 12.5
T21
T21
 21 2
Front 2
Z44089721
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 290.4 · logP 3.50 · TPSA 36.4
 		58.5 0.71 4.6927 -1.0875 0 11.12 290.4 3.50 36.4 2.085 0.55 0.77 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes
T21
T21
 22 2
Front 2
Z2940609369
strong docking, well-buried hydrophobics, native-like contacts
MW 271.3 · logP 2.23 · TPSA 72.7
 		58.2 0.80 3.2233 -1.3950 1 7.66 271.3 2.23 72.7 2.818 0.55 0.69 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T21
T21
 23 2
Front 2
Z25755775
strong docking, well-buried hydrophobics, native-like contacts
MW 266.3 · logP 3.19 · TPSA 38.1
 		57.8 0.76 2.5475 -1.2386 2 10.07 266.3 3.19 38.1 1.947 0.55 0.73 0 0 0.79 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T21
T21
 24 2
Front 2
Z2418739356
strong docking, well-buried hydrophobics, native-like contacts
MW 311.8 · logP 3.46 · TPSA 66.4
 		57.3 0.76 2.7550 -1.2385 1 8.83 311.8 3.46 66.4 2.005 0.47 0.72 0 0 0.91 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T21
T21
 25 2
Front 2
TC455
well-buried hydrophobics, native-like contacts
MW 374.5 · logP 5.37 · TPSA 29.5
 		54.4 0.72 3.1248 -0.9206 3 12.84 374.5 5.37 29.5 5.262 0.17 0.79 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.8
T21
T21
 26 2
Front 2
OHD_ACDS_29
strong docking, well-buried hydrophobics, native-like contacts
MW 326.4 · logP 2.77 · TPSA 106.8
 		54.0 0.79 2.6627 -1.2201 2 7.09 326.4 2.77 106.8 3.078 0.41 0.67 0 0 0.54 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T21
T21
 27 2
Front 2
TC219
well-buried hydrophobics, native-like contacts
MW 342.5 · logP 5.03 · TPSA 29.5
 		52.5 0.75 3.0187 -1.0322 2 12.18 342.5 5.03 29.5 5.071 0.40 0.79 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.2
T21
T21
 28 2
Front 2
TC454
well-buried hydrophobics, native-like contacts
MW 381.6 · logP 5.31 · TPSA 53.2
 		51.2 0.72 3.2599 -0.9147 4 12.60 381.6 5.31 53.2 5.280 0.06 0.76 0 0 0.63 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.6
T21
T21
 29 3
Front 3
Z2588062695
strong docking, well-buried hydrophobics, native-like contacts
MW 198.2 · logP -0.34 · TPSA 107.2
 		66.8 0.81 2.0663 -1.6677 3 29.93 198.2 -0.34 107.2 3.017 0.76 0.84 0 0 0.60 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 1 clash; 7 protein contact clashes; high strain Δ 29.9
T21
T21
 30 3
Front 3
Z1515383340
strong docking, well-buried hydrophobics, native-like contacts
MW 244.2 · logP -3.17 · TPSA 143.7
 		61.8 0.78 1.5967 -1.3450 1 16.47 244.2 -3.17 143.7 3.687 0.77 0.83 0 0 0.43 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 16.5
T21
T21
 31 3
Front 3
Z1977911285
strong docking, well-buried hydrophobics, native-like contacts
MW 291.4 · logP 3.12 · TPSA 66.4
 		59.2 0.76 2.3805 -1.2116 1 9.38 291.4 3.12 66.4 1.937 0.59 0.72 0 0 0.91 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21
T21
 32 3
Front 3
OHD_TbNat_134
strong docking, well-buried hydrophobics, reasonable synthesis profile
MW 286.2 · logP 1.09 · TPSA 108.0
 		58.5 0.80 3.2571 -1.3791 0 17.08 286.2 1.09 108.0 3.205 0.64 0.62 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 17.1
T21
T21
 33 3
Front 3
Z25755075
strong docking, well-buried hydrophobics, native-like contacts
MW 256.3 · logP 2.72 · TPSA 38.1
 		58.5 0.76 2.3019 -1.2457 1 11.28 256.3 2.72 38.1 1.857 0.55 0.73 0 0 0.78 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21
T21
 34 3
Front 3
OHD_TB2021_12
strong docking, well-buried hydrophobics
MW 250.3 · logP -0.28 · TPSA 117.3
 		58.4 0.81 1.9998 -1.4748 1 15.83 250.3 -0.28 117.3 4.068 0.73 0.60 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; moderate strain Δ 15.8
T21
T21
 35 3
Front 3
TC91
well-buried hydrophobics
MW 342.5 · logP 4.31 · TPSA 40.5
 		56.4 0.60 2.3653 -0.6625 2 15.88 342.5 4.31 40.5 4.617 0.59 0.60 0 0 0.55 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 5 clashes; 5 protein contact clashes; moderate strain Δ 15.9
T21
T21
 36 3
Front 3
OHD_Babesia_59
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 370.4 · logP 3.12 · TPSA 102.5
 		54.5 0.70 3.3268 -0.9785 0 16.65 370.4 3.12 102.5 2.148 0.41 0.74 0 0 0.73 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 16.6
T21
T21
 37 3
Front 3
Z56851176
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 382.5 · logP 2.28 · TPSA 80.2
 		53.9 0.65 3.9157 -0.8416 0 19.24 382.5 2.28 80.2 2.404 0.44 0.78 0 0 0.80 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 19.2
T21
T21
 38 3
Front 3
Z44355105
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 344.4 · logP 3.20 · TPSA 62.7
 		52.8 0.74 4.0437 -1.0713 2 13.74 344.4 3.20 62.7 2.304 0.41 0.73 0 0 0.68 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 13.7
T21
T21
 39 3
Front 3
Z31474376
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 380.5 · logP 3.76 · TPSA 66.5
 		52.3 0.60 6.6110 -0.7221 0 19.52 380.5 3.76 66.5 1.711 0.44 0.70 0 0 0.71 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; moderate strain Δ 19.5
T21
T21
 40 3
Front 3
TC546
native-like contacts
MW 370.6 · logP 5.81 · TPSA 29.5
 		51.8 0.73 3.2528 -0.9459 6 13.19 370.6 5.81 29.5 5.156 0.17 0.79 0 0 0.59 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.2
T21
T21
 41 3
Front 3
TC545
native-like contacts
MW 372.6 · logP 5.89 · TPSA 29.5
 		51.7 0.73 3.1811 -0.9443 6 13.93 372.6 5.89 29.5 4.954 0.17 0.76 0 0 0.58 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 13.9
T21
T21
 42 3
Front 3
TC534
native-like contacts
MW 382.6 · logP 5.97 · TPSA 29.5
 		50.3 0.72 3.2627 -0.8972 7 13.77 382.6 5.97 29.5 5.308 0.17 0.76 0 0 0.57 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.8
T21
T21
 43 3
Front 3
TC438
well-buried hydrophobics, native-like contacts
MW 391.0 · logP 5.63 · TPSA 29.5
 		49.0 0.72 3.3041 -0.9322 3 13.82 391.0 5.63 29.5 5.235 0.00 0.79 0 0 0.46 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Alerts x1, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.8
T21
T21
 44 4
Front 4
Z1530425068
strong docking, well-buried hydrophobics, native-like contacts
MW 224.2 · logP -0.71 · TPSA 84.3
 		62.2 0.80 2.8248 -1.5613 1 12.41 224.2 -0.71 84.3 3.582 0.81 0.80 0 0 0.65 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 5 clashes; 10 protein contact clashes; moderate strain Δ 12.4
T21
T21
 45 4
Front 4
Z49615771
strong docking, well-buried hydrophobics, native-like contacts
MW 256.3 · logP 2.44 · TPSA 85.4
 		59.2 0.76 3.1801 -1.3028 0 28.93 256.3 2.44 85.4 2.378 0.55 0.88 0 0 0.45 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 28.9
T21
T21
 46 4
Front 4
Z46095146
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 268.3 · logP 2.76 · TPSA 66.8
 		57.8 0.70 2.7620 -1.0435 1 10.25 268.3 2.76 66.8 2.272 0.59 0.76 0 0 0.62 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T21
T21
 47 4
Front 4
Z46033738
well-buried hydrophobics, native-like contacts, reasonable synthesis profile
MW 292.3 · logP 3.93 · TPSA 57.5
 		57.5 0.73 1.9899 -1.0515 1 11.91 292.3 3.93 57.5 2.282 0.59 0.68 0 0 0.82 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T21
T21
 48 4
Front 4
Z1521553721
well-buried hydrophobics, native-like contacts
MW 296.4 · logP 3.61 · TPSA 40.5
 		56.8 0.75 2.4136 -1.1459 1 9.66 296.4 3.61 40.5 3.935 0.59 0.74 0 0 0.72 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21
T21
 49 4
Front 4
Z56891524
strong docking, well-buried hydrophobics, native-like contacts
MW 263.3 · logP 1.68 · TPSA 70.1
 		56.4 0.75 1.8745 -1.2365 2 14.68 263.3 1.68 70.1 2.912 0.61 0.68 0 0 0.81 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.7
T21
T21
 50 4
Front 4
Z1521553711
strong docking, well-buried hydrophobics
MW 306.8 · logP 1.71 · TPSA 77.3
 		54.4 0.78 3.1372 -1.3635 0 19.40 306.8 1.71 77.3 3.937 0.55 0.59 0 0 0.61 Not available
FreeSASA was expected, but no SASA metrics were cached for this pose.
Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 19.4
How to build the score
Docking 28% · final rank, interaction-normalized score, raw docking score
Burial 18% · absolute exposed hydrophobic atom count (lower is better)
Strain 14% · strain delta, intra score, geometry sanity
Safety / EcoTox 18% · ADMET plus ecotox, reweighted toward cleaner liabilities
Synthesis 10% · SA score when available, otherwise Fsp3 proxy
Native similarity 12% · contact and H-bond recall when a native reference exists

How ranking works: first we build Pareto fronts from docking, burial, strain, safety/ecotox, synthesizability, and native-like interactions. Front 1 contains non-dominated ligands, meaning no other ligand is better in all tracked objectives at once. Inside each front, ligands are ordered by a compromise score, which is a weighted desirability score with explicit penalties for PAINS, reactivity, toxicity alerts, geometry warnings, excluded poses, and artifact annotations. The top 50 per target are then taken front-by-front; if the cut falls inside one front, the compromise score decides the boundary.

Methodology
1. Candidate definition. For each target we keep one best pose per ligand, so the shortlist is not inflated by many similar poses of the same compound.
2. Objective set. Each ligand is evaluated across docking quality, absolute nonpolar solvent exposure (`n_exposed`), conformational strain, native-like interaction similarity when a native reference exists, safety and ecotoxicology, synthesizability, and general developability indicators such as QED.
2a. SASA / burial source. The new `SASA source` column tells you whether burial-sensitive surface metrics were computed from `FreeSASA` (`FreeSASA`), approximated only from the contact-based exposure proxy because no surface calculation was possible (`Proxy only`), or expected but still unavailable (`Not available`). Pareto ranking still uses the absolute `n_exposed` burial proxy everywhere, but `FreeSASA` gives extra physical context for how trustworthy the burial picture is.
3. Liability penalties. PAINS motifs, reactive groups, toxicity alerts, artifact annotations, geometry warnings, and excluded-pose flags do not automatically remove a ligand, but they reduce its compromise score and are exposed explicitly in the table.
4. Pareto ranking. A ligand is placed on Pareto front 1 when no other ligand for the same target is better across all tracked objectives at once. Lower front number means a more balanced profile, not just a stronger docking score.
5. Compromise score. Inside each Pareto front we apply a weighted desirability score to prioritize practical ligands. The current formula is `100 x clamp(weighted positive score - liability penalty - missing-data penalty)`, where the weighted positive score uses docking `28%`, burial `18%`, strain `14%`, safety/ecotox `18%`, synthesis `10%`, and native similarity `12%` when a native reference exists.
6. Component details. The docking component itself is a weighted mix of `final_rank_score` `55%`, `score_inter_norm` `30%`, and raw docking `score` `15%`. Strain combines `strain_delta` `55%`, `score_intra_norm` `30%`, and geometry sanity `15%`. Liability penalties are then added for PAINS, reactivity, toxicity alerts, excluded poses, artifact flags, and failed geometry checks.
7. SA score / SA column. This column shows the raw synthesis-related metric stored for the ligand. When a direct SA score is available, it is preferred; otherwise a proxy fallback is used. The table shows that raw value for transparency, but ranking uses the normalized `synth_component`, so the compromise score always interprets a better synthesis profile as a higher contribution.
8. Final shortlist. The top 50 ligands per target are taken front-by-front. If the cutoff falls inside one front, the compromise score determines which ligands stay in the visible shortlist.
How to read the table. `Pareto` shows the non-dominated layer, `Compromise` is the within-front ordering score, `n_exposed` is an absolute burial proxy where lower is better, `Strain dE` captures conformational stress, and the colored dots provide a quick green/orange/red cue for each property.
How to use selections. You can mark compounds row-by-row, save them into `Current`, `Temp`, or global sets `A/B/C`, export them to `SDF`, `XLSX`, or `CSV`, and send the selected subset straight into downstream analysis pages for histograms, projections, and other exploratory views.