Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

L. infantum SIR2 · T11

L. infantum

Protein: Sirtuin 2 (NAD-dependent deacetylase)

Targets

each capped at 50 ligands

Best-pose candidates

652

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

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 3 · Dropped 3

Stayed 197 of 200 legacy picks

T11

Native Front 1: 6

200 / 652 shortlisted

Best: ulfkktlib_3143 · score 66.3

Pareto layers observed: 11

Metrics: done 200 · pending 0 · failed 0 · missing 0

Diversity: novelty 0.45 · close analogs 0

New vs legacy: added 3 · dropped 3 · stayed 197/200

Added: Z2752015126, Z87656593, Z57695216 · Dropped: MK151, MK215, NMT-TY0433

Table view

Switch between a compact decision view, medicinal chemistry properties, and the full docking inspection layout.

Target	Rank	Pareto	Assessment	Ligand	Compromise	Docking	Final rank	Inter norm	n_exposed	Strain dE	MW	cLogP	TPSA	SA score	Safety	Native sim	QED	SASA	Flags
T11 T11	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3143 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 218.3 · logP -2.71 · TPSA 53.3	66.3	0.90	0.2579	-1.9420	1	8.14	218.3	-2.71	53.3	4.786	0.67	0.54	0.23	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, geometry warning; 4 clashes; 1 protein clash
T11 T11	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z277559108 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: 3 protein clashes and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.3 · logP -0.86 · TPSA 115.0	65.2	0.66	2.4338	-1.8157	1	18.92	222.3	-0.86	115.0	2.461	0.73	0.66	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	3 protein clashes
T11 T11	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2670801365 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 189.3 · logP 2.87 · TPSA 26.0	60.4	0.72	1.8258	-1.8332	1	3.32	189.3	2.87	26.0	1.839	0.76	0.52	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T11 T11	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305789 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 237.3 · logP 2.88 · TPSA 49.3	58.7	0.74	0.4170	-1.3184	0	11.26	237.3	2.88	49.3	1.948	0.76	0.33	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T11 T11	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57170671 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 262.3 · logP 1.95 · TPSA 72.2	58.5	0.55	2.6818	-1.3854	0	7.05	262.3	1.95	72.2	1.533	0.76	0.72	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T11 T11	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC89 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.6 · logP 3.56 · TPSA 91.4	53.0	0.50	1.8406	-0.7677	6	19.85	429.6	3.56	91.4	4.540	0.70	0.52	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 1 protein clash
T11 T11	7	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275022726 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 3 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.4 · logP 2.74 · TPSA 94.5	59.3	0.50	2.5970	-1.1137	1	17.01	333.4	2.74	94.5	2.955	0.62	0.72	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 3 protein clashes
T11 T11	8	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_239 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 178.2 · logP 0.30 · TPSA 55.1	58.2	0.70	2.0832	-1.8327	3	13.27	178.2	0.30	55.1	2.067	0.76	0.62	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T11 T11	9	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1037335854 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.1 · logP 2.43 · TPSA 59.3	54.5	0.59	2.5739	-1.5193	0	16.75	281.1	2.43	59.3	3.685	0.76	0.58	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T11 T11	10	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z226217786 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.4 · logP 0.43 · TPSA 101.5	54.7	0.61	1.1142	-0.9426	2	22.36	380.4	0.43	101.5	3.146	0.70	0.76	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 22.4
T11 T11	11	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z85934155 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.1 · logP 2.08 · TPSA 59.6	54.5	0.60	2.5566	-1.6920	0	20.08	271.1	2.08	59.6	2.464	0.76	0.58	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 20.1
T11 T11	12	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104497306 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 0.45 · TPSA 124.0	56.8	0.58	2.4434	-1.4244	0	7.99	265.3	0.45	124.0	2.092	0.70	0.68	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T11 T11	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_83 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 0.72 · TPSA 103.1	53.5	0.71	0.0689	-1.0285	2	14.63	325.4	0.72	103.1	3.918	0.66	0.50	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes
T11 T11	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC249 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 1.72 · TPSA 83.0	53.8	0.57	1.6582	-1.0810	1	13.18	297.3	1.72	83.0	2.860	0.73	0.58	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T11 T11	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25724937 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 2 protein clashes; high strain Δ 30.2 and strain ΔE = 30.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 0.99 · TPSA 121.6	54.4	0.45	2.8177	-0.9571	6	30.24	364.4	0.99	121.6	2.928	0.70	0.71	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 2 protein clashes; high strain Δ 30.2
T11 T11	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_101 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.5 · logP 2.23 · TPSA 70.9	52.5	0.61	1.4294	-1.0567	0	20.48	341.5	2.23	70.9	4.781	0.62	0.68	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 20.5
T11 T11	17	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z147200608 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 1.30 · TPSA 113.8	53.1	0.66	0.5972	-1.1476	2	23.02	301.3	1.30	113.8	2.474	0.70	0.53	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 23.0
T11 T11	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27682747 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.58 · TPSA 89.3	55.4	0.56	2.2312	-1.2825	1	8.69	296.4	1.58	89.3	1.830	0.73	0.62	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T11 T11	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2235487241 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.8 · logP 3.81 · TPSA 69.6	52.4	0.65	0.6057	-1.1100	1	31.52	317.8	3.81	69.6	2.241	0.65	0.57	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 31.5
T11 T11	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614013 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 1.13 · TPSA 106.3	56.8	0.52	2.8872	-1.3320	0	11.94	312.4	1.13	106.3	1.643	0.73	0.74	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T11 T11	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 2.28 · TPSA 111.1	51.8	0.42	3.4604	-1.1515	0	8.34	286.2	2.28	111.1	2.375	0.66	0.69	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T11 T11	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237576524 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 23.4, geometry warning, and strain ΔE = 23.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.64 · TPSA 49.2	51.2	0.67	0.6452	-1.0882	0	23.39	325.4	3.64	49.2	2.771	0.62	0.33	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 23.4
T11 T11	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_901 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 0.52 · TPSA 87.3	49.9	0.62	1.6448	-1.2357	3	7.61	321.4	0.52	87.3	2.540	0.67	0.41	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 1 protein clash
T11 T11	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57300837 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.9 · logP 4.27 · TPSA 66.5	47.5	0.59	1.0384	-0.9129	2	11.21	386.9	4.27	66.5	2.166	0.43	0.40	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T11 T11	25	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z966775152 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.2 · logP 2.41 · TPSA 86.5	53.9	0.49	3.0873	-1.3254	0	12.77	254.2	2.41	86.5	2.109	0.70	0.70	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T11 T11	26	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956756 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 3.82 · TPSA 53.4	54.1	0.54	2.0658	-1.2244	1	10.41	263.3	3.82	53.4	2.238	0.73	0.66	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T11 T11	27	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC345 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.2 · logP -0.19 · TPSA 107.0	54.0	0.58	2.5392	-1.5150	0	16.98	222.2	-0.19	107.0	3.167	0.73	0.62	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T11 T11	28	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_164 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 2.44 · TPSA 106.8	52.5	0.66	0.5290	-1.0613	0	22.86	337.4	2.44	106.8	2.764	0.58	0.53	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 22.9
T11 T11	29	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z48961169 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.5 · logP 3.23 · TPSA 74.1	51.4	0.61	1.1780	-1.0252	2	23.32	402.5	3.23	74.1	2.868	0.62	0.65	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 23.3
T11 T11	30	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC232 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 42.0, geometry warning, and strain ΔE = 42.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.49 · TPSA 87.0	50.3	0.58	0.9457	-0.8686	2	42.01	400.5	1.49	87.0	3.022	0.66	0.70	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 42.0
T11 T11	31	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z133716394 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.9 · logP 1.81 · TPSA 97.5	52.8	0.49	2.9290	-1.1861	2	12.08	374.9	1.81	97.5	1.870	0.73	0.62	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T11 T11	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2755722093 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 32.5, geometry warning, and strain ΔE = 32.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.3 · logP 1.80 · TPSA 76.2	51.9	0.58	3.1917	-1.7407	3	32.45	254.3	1.80	76.2	2.598	0.73	0.70	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; high strain Δ 32.5
T11 T11	33	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56757587 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.1 · logP 4.52 · TPSA 61.6	50.6	0.49	3.1547	-1.3374	0	17.12	318.1	4.52	61.6	2.376	0.65	0.52	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T11 T11	34	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56917368 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.2 · logP 2.01 · TPSA 59.6	53.7	0.56	3.1470	-1.6325	2	18.85	285.2	2.01	59.6	2.425	0.76	0.62	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T11 T11	35	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55981969 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.3 · logP 1.17 · TPSA 78.1	52.0	0.45	3.8941	-1.4612	0	13.33	250.3	1.17	78.1	3.190	0.73	0.66	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T11 T11	36	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_82 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 3.33 · TPSA 64.3	49.7	0.46	2.5451	-1.0309	1	10.53	324.4	3.33	64.3	2.416	0.65	0.58	0.94	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T11 T11	37	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27749611 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.4 · logP 4.21 · TPSA 29.1	51.4	0.46	2.7846	-1.0594	2	8.60	301.4	4.21	29.1	1.441	0.62	0.67	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T11 T11	38	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_38 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.8 · logP 4.00 · TPSA 50.2	49.3	0.62	0.7502	-1.0078	1	26.28	340.8	4.00	50.2	3.575	0.62	0.48	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 26.3
T11 T11	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z53223394 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 0.32 · TPSA 118.0	53.1	0.54	2.4465	-1.2718	1	14.72	312.4	0.32	118.0	2.865	0.73	0.62	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T11 T11	40	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_466 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 2.43 · TPSA 46.0	48.8	0.44	2.7280	-0.9869	0	8.28	319.4	2.43	46.0	4.228	0.62	0.65	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T11 T11	41	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614029 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.4 · logP 1.27 · TPSA 106.3	55.7	0.51	2.8930	-1.2833	0	17.80	330.4	1.27	106.3	1.716	0.73	0.74	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T11 T11	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_38 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 5 protein contact clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.6 · logP 3.36 · TPSA 75.1	48.9	0.56	1.3601	-0.8489	3	19.44	432.6	3.36	75.1	3.906	0.58	0.68	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes
T11 T11	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC323 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.4 · logP 1.06 · TPSA 85.1	51.3	0.51	2.8620	-1.3262	3	9.86	291.4	1.06	85.1	1.854	0.70	0.58	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T11 T11	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30217191 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.5 · logP 0.92 · TPSA 94.8	47.8	0.62	0.5259	-0.8803	8	28.99	407.5	0.92	94.8	3.771	0.70	0.68	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 29.0
T11 T11	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z334929348 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.2 · logP 2.96 · TPSA 92.4	51.5	0.46	3.7745	-1.3797	1	9.79	347.2	2.96	92.4	2.063	0.62	0.69	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T11 T11	46	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_34 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.0 · logP 1.42 · TPSA 58.0	48.4	0.44	2.7241	-0.8970	1	29.92	422.0	1.42	58.0	3.157	0.76	0.54	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 29.9
T11 T11	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z116814534 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 2.53 · TPSA 86.4	47.4	0.46	2.3468	-0.8241	2	11.22	410.5	2.53	86.4	2.119	0.58	0.46	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T11 T11	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30538241 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 442.3 · logP 3.85 · TPSA 91.4	48.5	0.57	1.9544	-1.0244	4	28.00	442.3	3.85	91.4	2.701	0.58	0.60	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.0
T11 T11	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31518712 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 45.7, geometry warning, and strain ΔE = 45.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 267.3 · logP 2.82 · TPSA 67.0	49.4	0.58	1.3124	-1.1830	2	45.67	267.3	2.82	67.0	2.002	0.73	0.58	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 45.7
T11 T11	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z73416904 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 442.5 · logP 0.80 · TPSA 121.5	52.1	0.51	2.1591	-0.9014	2	18.53	442.5	0.80	121.5	2.271	0.63	0.75	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T11 T11	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_186 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 472.2 · logP 4.10 · TPSA 69.8	45.7	0.61	1.5069	-1.1561	3	17.57	472.2	4.10	69.8	2.741	0.25	0.68	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T11 T11	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19654250 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.5 · logP 3.79 · TPSA 54.9	49.1	0.64	1.3724	-1.2880	3	20.17	321.5	3.79	54.9	2.096	0.62	0.33	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.2
T11 T11	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z608333022 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.4 · logP 4.73 · TPSA 79.5	47.8	0.53	1.6511	-0.8811	3	13.78	375.4	4.73	79.5	1.747	0.40	0.69	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes
T11 T11	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_324 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.4 · logP 6.27 · TPSA 51.9	46.1	0.58	1.3033	-0.9567	3	10.38	412.4	6.27	51.9	2.850	0.28	0.66	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T11 T11	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC394 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 8 protein contact clashes, geometry warning, and strain ΔE = 19.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.5 · logP 4.30 · TPSA 108.8	44.5	0.59	1.5252	-1.0146	6	19.30	428.5	4.30	108.8	3.809	0.48	0.60	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes
T11 T11	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1621 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 2.87 · TPSA 67.2	44.4	0.60	0.7756	-0.8482	12	10.45	374.4	2.87	67.2	2.672	0.62	0.52	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T11 T11	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.2 · logP 1.99 · TPSA 131.4	50.3	0.42	3.7510	-1.2181	0	9.81	302.2	1.99	131.4	2.545	0.63	0.66	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T11 T11	58	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_403 Hydrophobic burial looks adequate: 27% exposed (8/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 25.9 and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 468.7 · logP 6.09 · TPSA 66.8	41.3	0.35	3.4013	-0.7424	8	25.91	468.7	6.09	66.8	5.436	0.40	0.60	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 25.9
T11 T11	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_402 80% of hydrophobic surface is solvent-exposed (24/30 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 24.7 and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 468.7 · logP 6.09 · TPSA 66.8	27.6	0.34	3.5444	-0.7437	24	24.67	468.7	6.09	66.8	5.417	0.40	0.48	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 24.7
T11 T11	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3273 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 66.9 and strain ΔE = 66.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP -0.81 · TPSA 91.2	52.6	0.54	2.6294	-1.3131	0	66.88	265.3	-0.81	91.2	5.236	0.70	0.55	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 5 clashes; 2 protein clashes; high strain Δ 66.9
T11 T11	61	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56785135 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 272.3 · logP 2.25 · TPSA 73.1	52.4	0.53	2.3505	-1.2150	2	23.09	272.3	2.25	73.1	2.628	0.76	0.65	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 23.1
T11 T11	62	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49719002 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 42.0, geometry warning, and strain ΔE = 42.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 1.69 · TPSA 110.9	50.5	0.53	2.8863	-1.4123	0	41.96	280.7	1.69	110.9	2.708	0.70	0.65	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 42.0
T11 T11	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z803081352 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 234.3 · logP -0.48 · TPSA 93.0	50.6	0.57	2.0981	-1.3894	1	25.23	234.3	-0.48	93.0	3.348	0.73	0.56	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 25.2
T11 T11	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1508915075 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 211.2 · logP 0.44 · TPSA 103.8	51.3	0.54	3.1537	-1.5962	3	22.17	211.2	0.44	103.8	2.749	0.70	0.68	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 22.2
T11 T11	65	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_23 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 334.4 · logP 2.99 · TPSA 70.7	50.6	0.53	1.6938	-0.9862	3	15.86	334.4	2.99	70.7	2.479	0.65	0.64	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T11 T11	66	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16042309 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.9 · logP 3.86 · TPSA 61.1	49.5	0.50	2.7923	-1.1839	0	20.23	355.9	3.86	61.1	2.544	0.62	0.57	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 20.2
T11 T11	67	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK65 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.5 · logP 4.01 · TPSA 79.4	50.3	0.58	1.5334	-1.0952	5	20.53	338.5	4.01	79.4	3.189	0.70	0.69	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 20.5
T11 T11	68	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_172 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 28.3, geometry warning, and strain ΔE = 28.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 476.6 · logP 1.81 · TPSA 79.7	49.9	0.53	1.3626	-0.7800	1	28.29	476.6	1.81	79.7	3.890	0.70	0.63	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 28.3
T11 T11	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_128 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.4 · logP 2.93 · TPSA 86.0	49.6	0.47	3.2282	-1.2673	1	21.05	299.4	2.93	86.0	2.344	0.70	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.1
T11 T11	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_134 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 1.09 · TPSA 108.0	50.9	0.40	3.8838	-1.2417	0	11.13	286.2	1.09	108.0	3.205	0.73	0.69	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T11 T11	71	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49596635 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 1.57 · TPSA 108.3	50.1	0.45	2.1071	-0.8463	0	21.65	403.5	1.57	108.3	2.216	0.70	0.61	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 21.6
T11 T11	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44868759 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.2 · logP 2.90 · TPSA 76.5	48.9	0.43	3.6341	-1.2121	0	18.47	331.2	2.90	76.5	2.857	0.58	0.66	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T11 T11	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_626 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 1.71 · TPSA 110.9	51.7	0.48	2.7827	-1.1962	1	21.87	343.5	1.71	110.9	2.415	0.73	0.68	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 21.9
T11 T11	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811143 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.9 · logP 3.53 · TPSA 75.3	49.8	0.49	2.4745	-0.9789	0	19.52	423.9	3.53	75.3	2.288	0.55	0.63	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T11 T11	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC325 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 0.65 · TPSA 86.0	49.8	0.53	2.0996	-1.1388	2	11.32	321.4	0.65	86.0	2.740	0.70	0.47	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T11 T11	76	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18509545 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 2.78 · TPSA 84.9	47.5	0.56	1.1076	-0.8208	4	28.87	410.5	2.78	84.9	2.948	0.55	0.66	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 28.9
T11 T11	77	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27682886 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.3 · logP 1.65 · TPSA 89.3	51.6	0.41	3.4616	-1.1636	1	15.81	308.3	1.65	89.3	1.626	0.73	0.72	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T11 T11	78	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511374 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.3, geometry warning, and strain ΔE = 40.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.44 · TPSA 75.1	47.7	0.59	1.3649	-1.1500	2	40.25	331.4	3.44	75.1	2.294	0.58	0.55	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.3
T11 T11	79	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z116484872 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.4 · logP 3.02 · TPSA 67.0	48.4	0.49	2.5337	-1.0654	5	13.98	307.4	3.02	67.0	1.794	0.62	0.64	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T11 T11	80	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z88883573 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.4 · logP 2.68 · TPSA 75.3	47.7	0.50	2.4119	-1.1106	1	19.08	316.4	2.68	75.3	1.984	0.62	0.37	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T11 T11	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237462396 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.3 · logP 2.46 · TPSA 85.6	46.3	0.34	3.7691	-0.9963	1	10.49	316.3	2.46	85.6	2.090	0.58	0.61	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T11 T11	82	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1303983567 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 2.72 · TPSA 52.7	45.2	0.47	2.3884	-0.9708	2	8.31	347.4	2.72	52.7	2.700	0.65	0.24	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T11 T11	83	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_217 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.4 · logP 1.57 · TPSA 95.2	45.6	0.46	2.6388	-1.0465	0	25.25	309.4	1.57	95.2	3.537	0.70	0.35	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.3
T11 T11	84	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC275 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.3 · logP 2.74 · TPSA 71.2	45.4	0.54	1.5893	-1.0732	8	14.40	299.3	2.74	71.2	2.156	0.73	0.40	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T11 T11	85	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19456393 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 4.13 · TPSA 79.0	44.4	0.56	1.2367	-0.8748	3	25.89	427.5	4.13	79.0	3.209	0.36	0.65	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 25.9
T11 T11	86	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857987 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.8 · logP 1.89 · TPSA 89.3	48.6	0.47	2.7158	-1.1031	4	9.77	352.8	1.89	89.3	1.746	0.70	0.51	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T11 T11	87	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56175984 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 28.4, geometry warning, and strain ΔE = 28.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.3 · logP 5.20 · TPSA 71.2	44.1	0.55	1.5973	-0.9638	2	28.41	410.3	5.20	71.2	2.912	0.28	0.68	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 28.4
T11 T11	88	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_133 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 2.08 · TPSA 106.2	46.6	0.40	3.1419	-0.9634	3	12.50	344.3	2.08	106.2	4.172	0.73	0.61	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T11 T11	89	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29514151 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 456.5 · logP 2.59 · TPSA 89.3	44.3	0.36	3.1900	-0.7689	3	13.15	456.5	2.59	89.3	2.417	0.55	0.60	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T11 T11	90	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275022626 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.5 · logP 4.85 · TPSA 67.8	46.5	0.54	1.9722	-1.0811	2	24.70	398.5	4.85	67.8	2.118	0.43	0.65	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.7
T11 T11	91	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45612906 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 5.38 · TPSA 59.1	44.6	0.45	2.4773	-0.9057	1	16.31	394.5	5.38	59.1	1.934	0.32	0.66	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T11 T11	92	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45925616 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.9 · logP 5.83 · TPSA 62.2	43.4	0.40	3.1563	-0.9148	2	11.11	406.9	5.83	62.2	2.301	0.28	0.74	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T11 T11	93	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44349751 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.8 · logP 2.53 · TPSA 113.0	43.4	0.27	4.6642	-1.0077	3	11.65	361.8	2.53	113.0	2.083	0.62	0.61	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T11 T11	94	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57300846 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 30.4, geometry warning, and strain ΔE = 30.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.58 · TPSA 95.6	47.6	0.56	1.2697	-0.9161	4	30.38	409.5	3.58	95.6	2.189	0.58	0.63	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 30.4
T11 T11	95	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29466466 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.5 · logP 2.97 · TPSA 93.7	41.3	0.39	3.0349	-0.7999	9	15.78	422.5	2.97	93.7	2.846	0.55	0.67	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T11 T11	96	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK217 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 20.7, geometry warning, and strain ΔE = 20.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 4.61 · TPSA 95.7	44.4	0.56	1.6344	-0.9517	5	20.67	426.5	4.61	95.7	3.566	0.48	0.60	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 20.7
T11 T11	97	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49597035 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.9 · logP 2.22 · TPSA 108.3	47.8	0.44	2.5622	-0.8632	1	18.98	437.9	2.22	108.3	2.302	0.58	0.61	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T11 T11	98	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_33 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.8 · logP 4.07 · TPSA 62.2	39.9	0.46	2.6603	-0.9914	13	13.21	338.8	4.07	62.2	2.359	0.62	0.52	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T11 T11	99	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_709 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.9 · logP 5.09 · TPSA 51.1	40.0	0.39	3.1160	-0.8377	6	10.10	414.9	5.09	51.1	2.060	0.32	0.63	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash
T11 T11	100	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55982019 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.7 · logP 1.89 · TPSA 68.9	52.4	0.53	3.2087	-1.5736	3	22.34	256.7	1.89	68.9	2.283	0.76	0.70	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 22.3
T11 T11	101	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0775 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 0.40 · TPSA 153.1	51.1	0.51	2.2908	-1.0948	1	28.19	322.4	0.40	153.1	2.221	0.60	0.78	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.2
T11 T11	102	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49725613 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.8 · logP 3.41 · TPSA 59.9	49.1	0.49	2.1484	-1.0306	3	17.01	328.8	3.41	59.9	2.323	0.65	0.64	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T11 T11	103	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44425700 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP 2.21 · TPSA 77.2	48.3	0.40	3.2450	-1.0843	1	22.90	295.3	2.21	77.2	2.214	0.70	0.66	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 22.9
T11 T11	104	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_39 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.04 · TPSA 46.1	48.2	0.46	2.4540	-0.9782	1	18.18	332.4	3.04	46.1	3.155	0.62	0.65	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T11 T11	105	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_85 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 46.5, geometry warning, and strain ΔE = 46.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.3 · logP 3.78 · TPSA 85.5	47.4	0.49	2.2655	-1.0292	0	46.54	322.3	3.78	85.5	2.506	0.58	0.68	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 46.5
T11 T11	106	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45359950 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.6 · logP 2.62 · TPSA 74.8	48.8	0.49	2.2043	-0.9469	2	18.91	428.6	2.62	74.8	2.247	0.58	0.62	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T11 T11	107	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2000 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 415.4 · logP 2.41 · TPSA 111.9	46.7	0.29	4.3685	-0.9077	1	17.91	415.4	2.41	111.9	2.512	0.66	0.72	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein clashes
T11 T11	108	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_188 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.5 · logP 3.68 · TPSA 70.9	47.5	0.48	2.5688	-1.0785	5	13.56	339.5	3.68	70.9	3.125	0.62	0.72	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T11 T11	109	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275023258 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.9 · logP 3.07 · TPSA 75.7	47.3	0.55	1.5294	-0.8826	7	29.02	422.9	3.07	75.7	2.812	0.62	0.71	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 29.0
T11 T11	110	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z14242918 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.2, geometry warning, and strain ΔE = 40.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.4 · logP 1.61 · TPSA 126.1	46.5	0.48	2.1500	-0.8925	2	40.23	416.4	1.61	126.1	3.620	0.66	0.67	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.2
T11 T11	111	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30000773 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.3 · logP 3.20 · TPSA 75.7	48.7	0.49	2.0299	-0.8988	2	21.89	429.3	3.20	75.7	2.000	0.62	0.58	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.9
T11 T11	112	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z420888184 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 1.94 · TPSA 89.7	47.1	0.34	4.0732	-1.0691	2	22.84	346.4	1.94	89.7	1.966	0.73	0.62	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.8
T11 T11	113	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857856 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 1.30 · TPSA 89.3	51.2	0.52	2.7180	-1.3016	4	13.02	324.4	1.30	89.3	1.933	0.70	0.68	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T11 T11	114	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC223 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.0 · logP 0.72 · TPSA 79.0	48.7	0.51	1.7746	-0.8778	3	22.35	406.0	0.72	79.0	4.273	0.70	0.67	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.3
T11 T11	115	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16042352 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 2.62 · TPSA 62.4	48.3	0.48	3.5835	-1.3706	0	31.52	322.4	2.62	62.4	3.448	0.62	0.68	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.5
T11 T11	116	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56849599 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.9 · logP 4.51 · TPSA 68.2	46.0	0.45	2.3559	-0.8764	0	26.24	416.9	4.51	68.2	2.280	0.43	0.66	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 26.2
T11 T11	117	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_52 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.4 · logP 3.72 · TPSA 90.7	45.4	0.39	3.1311	-0.9460	2	16.71	329.4	3.72	90.7	2.031	0.58	0.55	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T11 T11	118	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z123660746 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 1.69 · TPSA 95.7	46.6	0.29	4.3079	-0.9709	1	18.27	360.4	1.69	95.7	1.798	0.73	0.56	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T11 T11	119	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_89 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 33.1, geometry warning, and strain ΔE = 33.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 413.9 · logP 2.92 · TPSA 82.2	43.7	0.32	3.9788	-0.8860	0	33.13	413.9	2.92	82.2	2.656	0.55	0.66	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 33.1
T11 T11	120	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	46.3	0.49	2.1698	-0.9045	5	16.37	409.5	3.80	100.6	3.606	0.66	0.61	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T11 T11	121	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20253414 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 4 protein clashes, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.4 · logP 2.19 · TPSA 102.1	43.5	0.33	3.9750	-0.9119	5	18.32	371.4	2.19	102.1	2.161	0.58	0.68	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 4 protein clashes
T11 T11	122	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_35 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 452.0 · logP -0.00 · TPSA 62.4	45.9	0.40	2.8078	-0.7871	1	27.02	452.0	-0.00	62.4	3.797	0.73	0.51	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.0
T11 T11	123	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27783184 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 3.58 · TPSA 66.5	44.5	0.46	2.2856	-0.8284	7	16.80	410.5	3.58	66.5	2.417	0.62	0.56	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T11 T11	124	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_181 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 28.8, geometry warning, and strain ΔE = 28.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 1.58 · TPSA 128.2	45.2	0.33	3.6384	-0.9800	0	28.85	367.4	1.58	128.2	2.538	0.66	0.65	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 28.8
T11 T11	125	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213669791 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.9 · logP 2.71 · TPSA 124.6	45.2	0.46	2.3758	-0.8011	5	18.81	462.9	2.71	124.6	2.367	0.52	0.62	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T11 T11	126	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49712358 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 277.3 · logP 3.78 · TPSA 57.5	43.1	0.30	4.6079	-1.1644	6	17.03	277.3	3.78	57.5	2.113	0.73	0.63	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T11 T11	127	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_171 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 40.5, geometry warning, and strain ΔE = 40.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 470.6 · logP 1.54 · TPSA 88.9	47.9	0.56	1.0395	-0.7771	4	40.52	470.6	1.54	88.9	3.745	0.70	0.68	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 40.5
T11 T11	128	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30225126 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 47.9, geometry warning, and strain ΔE = 47.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 459.6 · logP 3.18 · TPSA 86.8	42.7	0.54	1.4368	-0.8503	2	47.87	459.6	3.18	86.8	2.701	0.44	0.56	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 47.9
T11 T11	129	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z13863770 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 42.2, geometry warning, and strain ΔE = 42.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.4 · logP 2.29 · TPSA 97.0	45.3	0.50	1.7668	-0.8471	1	42.18	387.4	2.29	97.0	2.857	0.62	0.47	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 42.2
T11 T11	130	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20271426 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.5 · logP 4.26 · TPSA 72.2	40.2	0.47	2.3918	-0.9311	10	17.33	401.5	4.26	72.2	2.551	0.40	0.71	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T11 T11	131	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC324 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 0.95 · TPSA 76.8	45.8	0.41	3.8267	-1.2864	2	19.42	305.4	0.95	76.8	2.783	0.70	0.50	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein clashes
T11 T11	132	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45612920 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 5.35 · TPSA 59.1	44.6	0.43	2.5898	-0.8757	0	17.25	416.5	5.35	59.1	2.081	0.32	0.66	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T11 T11	133	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1097085036 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 2.78 · TPSA 58.0	49.0	0.39	3.8168	-1.2449	1	18.48	265.3	2.78	58.0	2.362	0.73	0.66	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T11 T11	134	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	49.1	0.50	2.0787	-1.0390	3	21.28	315.3	1.60	88.0	2.587	0.73	0.58	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.3
T11 T11	135	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56833821 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.6, geometry warning, and strain ΔE = 27.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.5 · logP 2.55 · TPSA 106.5	47.0	0.51	2.0915	-0.9681	4	27.62	355.5	2.55	106.5	3.412	0.62	0.70	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.6
T11 T11	136	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305068 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.8 · logP 3.74 · TPSA 102.4	47.1	0.46	2.7917	-1.0879	2	14.31	400.8	3.74	102.4	2.336	0.58	0.58	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T11 T11	137	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1434525715 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.5 · logP 3.12 · TPSA 88.2	47.7	0.42	2.8570	-0.9124	2	21.40	381.5	3.12	88.2	1.831	0.58	0.66	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 21.4
T11 T11	138	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z166606608 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.0, geometry warning, and strain ΔE = 31.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.3 · logP 2.14 · TPSA 84.6	45.8	0.43	2.7009	-0.9624	1	30.99	352.3	2.14	84.6	3.259	0.58	0.69	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.0
T11 T11	139	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30562883 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.1, geometry warning, and strain ΔE = 31.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.8 · logP 2.77 · TPSA 66.5	48.8	0.53	1.7647	-1.0515	3	31.05	352.8	2.77	66.5	1.815	0.65	0.64	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.1
T11 T11	140	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z92413403 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.5 · logP 2.05 · TPSA 132.9	46.9	0.49	2.1977	-0.9292	2	22.93	430.5	2.05	132.9	2.305	0.52	0.61	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.9
T11 T11	141	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0430 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; high strain Δ 32.7, geometry warning, and strain ΔE = 32.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.4 · logP 2.34 · TPSA 95.8	47.5	0.45	3.2797	-1.1262	3	32.66	318.4	2.34	95.8	1.984	0.62	0.62	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; high strain Δ 32.7
T11 T11	142	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27739534 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.4 · logP 2.49 · TPSA 104.3	46.2	0.39	3.0794	-0.9091	1	31.89	398.4	2.49	104.3	2.723	0.58	0.76	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.9
T11 T11	143	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_8 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 49.1, geometry warning, and strain ΔE = 49.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.4 · logP 3.50 · TPSA 56.1	44.9	0.44	2.6885	-0.8972	0	49.10	354.4	3.50	56.1	3.511	0.62	0.60	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 49.1
T11 T11	144	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2405 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 2.02 · TPSA 87.3	45.2	0.42	2.7587	-0.8822	5	18.17	365.4	2.02	87.3	2.772	0.58	0.72	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T11 T11	145	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0432 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.4 · logP 3.33 · TPSA 110.3	46.3	0.53	1.4370	-0.8572	6	27.35	398.4	3.33	110.3	2.030	0.58	0.65	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 27.3
T11 T11	146	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC552 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 1.06 · TPSA 123.1	43.5	0.36	3.1278	-0.8761	7	14.98	367.4	1.06	123.1	3.450	0.66	0.78	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T11 T11	147	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z124328460 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 34.0, geometry warning, and strain ΔE = 34.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 2.47 · TPSA 101.3	46.2	0.41	3.1735	-1.1251	1	34.03	331.4	2.47	101.3	1.884	0.62	0.68	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 34.0
T11 T11	148	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811592 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 2.47 · TPSA 92.4	42.9	0.49	2.1279	-0.9766	6	20.63	375.5	2.47	92.4	2.554	0.62	0.37	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 20.6
T11 T11	149	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	GemmaOHDUnisi_18 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 58.2, geometry warning, and strain ΔE = 58.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 390.5 · logP 3.96 · TPSA 98.5	45.2	0.46	2.5893	-0.9273	0	58.18	390.5	3.96	98.5	2.459	0.58	0.62	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 58.2
T11 T11	150	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57008911 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.3 · logP 1.19 · TPSA 98.7	46.3	0.42	2.9429	-1.0786	4	17.27	314.3	1.19	98.7	1.806	0.66	0.60	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T11 T11	151	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_188 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.5 · logP 4.60 · TPSA 71.3	43.0	0.43	2.1746	-0.7746	3	17.72	422.5	4.60	71.3	2.798	0.40	0.67	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T11 T11	152	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z14183817 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.8 · logP 3.18 · TPSA 82.0	42.7	0.29	4.1765	-0.8786	3	19.75	383.8	3.18	82.0	3.568	0.62	0.71	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T11 T11	153	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1159 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.4 · logP 2.70 · TPSA 69.9	42.3	0.53	2.1444	-1.1738	8	26.36	278.4	2.70	69.9	2.623	0.67	0.58	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 26.4
T11 T11	154	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30004883 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 25.0, geometry warning, and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.5 · logP 4.30 · TPSA 97.4	42.9	0.37	3.0506	-0.7759	1	25.04	433.5	4.30	97.4	1.988	0.36	0.70	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 25.0
T11 T11	155	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC288 36% of hydrophobic surface appears solvent-exposed (8/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	41.8	0.51	1.9421	-0.9423	8	19.40	394.5	3.58	92.4	3.677	0.58	0.55	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T11 T11	156	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC369 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 31.6, geometry warning, and strain ΔE = 31.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 3.96 · TPSA 100.6	43.6	0.51	1.9077	-0.9512	6	31.63	427.5	3.96	100.6	3.829	0.66	0.60	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 31.6
T11 T11	157	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK218 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.5 · logP 3.89 · TPSA 100.6	41.7	0.30	3.7498	-0.7983	5	19.63	423.5	3.89	100.6	3.477	0.66	0.68	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T11 T11	158	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57514561 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 28.8, geometry warning, and strain ΔE = 28.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 455.6 · logP 4.12 · TPSA 88.1	36.4	0.55	1.0653	-0.7861	11	28.78	455.6	4.12	88.1	2.812	0.25	0.67	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 28.8
T11 T11	159	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174643 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 345.4 · logP 4.68 · TPSA 58.0	39.2	0.32	3.9986	-0.9668	9	18.34	345.4	4.68	58.0	2.655	0.62	0.64	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein clashes
T11 T11	160	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_210 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 1.59 · TPSA 59.8	45.2	0.36	3.4391	-0.9305	3	22.83	393.5	1.59	59.8	3.373	0.73	0.64	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.8
T11 T11	161	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49995281 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.6, geometry warning, and strain ΔE = 30.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 1.39 · TPSA 118.4	45.3	0.40	3.1512	-0.9511	3	30.59	364.4	1.39	118.4	3.129	0.70	0.62	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.6
T11 T11	162	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1455904573 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.7, geometry warning, and strain ΔE = 21.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 269.3 · logP 2.48 · TPSA 84.2	47.1	0.46	2.8464	-1.1859	3	21.70	269.3	2.48	84.2	1.546	0.67	0.70	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.7
T11 T11	163	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57906434 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.4 · logP 2.94 · TPSA 102.4	45.9	0.39	3.0238	-0.9723	2	12.25	372.4	2.94	102.4	2.206	0.58	0.61	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T11 T11	164	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27619347 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 527.7 · logP 2.37 · TPSA 113.1	46.3	0.46	2.2332	-0.7715	2	26.74	527.7	2.37	113.1	2.875	0.55	0.63	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 26.7
T11 T11	165	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31779235 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 390.4 · logP 3.74 · TPSA 76.7	45.5	0.40	2.7777	-0.8306	3	21.92	390.4	3.74	76.7	1.784	0.58	0.61	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 21.9
T11 T11	166	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK47 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 3.19 · TPSA 84.1	46.7	0.48	2.5415	-1.0919	4	24.71	366.5	3.19	84.1	3.324	0.70	0.64	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.7
T11 T11	167	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0768 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 41.3, geometry warning, and strain ΔE = 41.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.4 · logP -1.06 · TPSA 170.1	45.6	0.41	3.4430	-1.0510	2	41.32	381.4	-1.06	170.1	2.437	0.56	0.78	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 41.3
T11 T11	168	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56778174 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 52.7, geometry warning, and strain ΔE = 52.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 3.04 · TPSA 91.2	43.5	0.37	3.7600	-1.0909	1	52.66	342.4	3.04	91.2	2.718	0.62	0.71	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 52.7
T11 T11	169	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55286499 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes; high strain Δ 34.0, geometry warning, and strain ΔE = 34.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 1.99 · TPSA 110.5	46.5	0.34	4.1385	-1.2091	1	33.95	321.4	1.99	110.5	1.663	0.73	0.69	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; high strain Δ 34.0
T11 T11	170	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57728363 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 51.5, geometry warning, and strain ΔE = 51.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.86 · TPSA 106.1	42.6	0.34	3.6303	-0.9472	1	51.54	355.4	1.86	106.1	3.981	0.70	0.70	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 51.5
T11 T11	171	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0819 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP -0.16 · TPSA 119.3	45.3	0.39	3.1304	-0.9930	7	25.74	352.4	-0.16	119.3	2.218	0.73	0.74	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 25.7
T11 T11	172	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z167204554 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 27.6, geometry warning, and strain ΔE = 27.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.5 · logP 1.05 · TPSA 61.2	43.8	0.45	2.0915	-0.8886	4	27.58	371.5	1.05	61.2	3.065	0.73	0.42	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 27.6
T11 T11	173	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56850314 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.4 · logP 4.30 · TPSA 78.3	44.6	0.34	3.7774	-0.9807	1	25.72	349.4	4.30	78.3	2.944	0.58	0.69	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.7
T11 T11	174	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614063 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 2.43 · TPSA 106.3	47.0	0.44	3.1427	-1.1339	3	21.76	368.5	2.43	106.3	1.876	0.62	0.62	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 21.8
T11 T11	175	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30270284 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 334.4 · logP 3.89 · TPSA 59.0	45.0	0.48	2.3032	-1.0613	6	15.69	334.4	3.89	59.0	2.972	0.62	0.67	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T11 T11	176	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_205 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.8 · logP 3.92 · TPSA 67.8	42.5	0.33	4.3659	-1.1036	6	22.82	356.8	3.92	67.8	2.061	0.62	0.68	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 22.8
T11 T11	177	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_8 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 27.5, geometry warning, and strain ΔE = 27.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 469.6 · logP 1.01 · TPSA 72.0	39.7	0.23	4.6631	-0.8062	2	27.49	469.6	1.01	72.0	4.839	0.66	0.66	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 27.5
T11 T11	178	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_113 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; high strain Δ 43.0, geometry warning, and strain ΔE = 43.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.3 · logP 2.19 · TPSA 126.0	40.1	0.38	3.1400	-1.0266	1	43.02	407.3	2.19	126.0	2.646	0.55	0.53	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; high strain Δ 43.0
T11 T11	179	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19085615 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 46.2, geometry warning, and strain ΔE = 46.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 480.6 · logP 4.51 · TPSA 93.8	40.5	0.47	2.9065	-0.7852	5	46.22	480.6	4.51	93.8	2.852	0.25	0.78	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 46.2
T11 T11	180	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1163 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 293.4 · logP 3.12 · TPSA 53.1	46.1	0.44	2.8908	-1.0918	4	24.77	293.4	3.12	53.1	2.493	0.73	0.56	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 24.8
T11 T11	181	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0475 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.2, geometry warning, and strain ΔE = 39.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.4 · logP 0.43 · TPSA 155.7	42.4	0.40	3.1356	-0.9722	1	39.24	385.4	0.43	155.7	2.013	0.50	0.68	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.2
T11 T11	182	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25403655 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.5 · logP 2.66 · TPSA 116.3	40.9	0.40	2.9238	-0.8182	9	24.48	432.5	2.66	116.3	2.984	0.55	0.74	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.5
T11 T11	183	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27604073 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 51.3, geometry warning, and strain ΔE = 51.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 3.91 · TPSA 98.9	40.8	0.22	4.7689	-0.8931	0	51.32	365.4	3.91	98.9	2.206	0.58	0.77	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 51.3
T11 T11	184	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3783 Hydrophobic burial looks adequate: 32% exposed (8/25 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 415.5 · logP 2.55 · TPSA 70.8	40.0	0.40	2.6350	-0.7715	8	21.26	415.5	2.55	70.8	3.897	0.62	0.61	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 21.3
T11 T11	185	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1134 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 3.57 · TPSA 69.6	42.6	0.32	3.5608	-0.9115	1	25.66	341.4	3.57	69.6	2.730	0.62	0.54	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 25.7
T11 T11	186	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC57 Hydrophobic burial looks adequate: 23% exposed (7/31 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 1 protein clash; high strain Δ 64.0 and strain ΔE = 64.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 538.8 · logP 9.02 · TPSA 55.8	35.2	0.49	1.4110	-0.6610	7	63.96	538.8	9.02	55.8	5.486	0.07	0.60	0.14	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 1 protein clash; high strain Δ 64.0
T11 T11	187	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56789391 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.3 · logP 2.78 · TPSA 102.2	45.8	0.40	3.4477	-1.1162	2	18.41	328.3	2.78	102.2	2.464	0.55	0.70	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T11 T11	188	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49597668 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 28.6, geometry warning, and strain ΔE = 28.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.9 · logP 3.30 · TPSA 100.5	46.6	0.45	2.1277	-0.8663	2	28.63	414.9	3.30	100.5	2.087	0.55	0.69	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 28.6
T11 T11	189	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821783 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; high strain Δ 32.5, geometry warning, and strain ΔE = 32.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 0.14 · TPSA 77.4	44.5	0.36	3.5201	-1.0492	3	32.49	332.4	0.14	77.4	2.938	0.70	0.70	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; high strain Δ 32.5
T11 T11	190	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z95717428 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 27.2, geometry warning, and strain ΔE = 27.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 3.46 · TPSA 63.1	43.7	0.39	3.0420	-0.9180	5	27.15	347.4	3.46	63.1	1.995	0.62	0.64	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 27.2
T11 T11	191	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z71577027 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 2.84 · TPSA 108.4	44.3	0.27	4.4795	-0.9335	1	29.85	369.4	2.84	108.4	1.882	0.58	0.78	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 29.9
T11 T11	192	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56976985 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.8 · logP 3.40 · TPSA 83.3	43.2	0.33	3.9034	-1.0402	2	20.81	328.8	3.40	83.3	2.362	0.58	0.62	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.8
T11 T11	193	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2752015126 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 29.2, geometry warning, and strain ΔE = 29.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 399.4 · logP 3.60 · TPSA 103.8	40.7	0.31	3.5986	-0.8600	1	29.18	399.4	3.60	103.8	4.317	0.58	0.68	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 29.2
T11 T11	194	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55260483 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.6, geometry warning, and strain ΔE = 32.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.15 · TPSA 123.4	42.2	0.44	2.7808	-0.9603	4	32.56	400.5	1.15	123.4	4.009	0.63	0.53	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.6
T11 T11	195	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z71526968 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 41.1, geometry warning, and strain ΔE = 41.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.5 · logP 1.91 · TPSA 118.5	42.7	0.41	2.4327	-0.8044	3	41.07	428.5	1.91	118.5	2.146	0.60	0.73	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 41.1
T11 T11	196	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32421752 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 33.3, geometry warning, and strain ΔE = 33.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.9 · logP 0.56 · TPSA 149.4	41.9	0.32	4.2457	-1.0618	2	33.32	403.9	0.56	149.4	1.963	0.60	0.56	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 33.3
T11 T11	197	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z87656593 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 47.4, geometry warning, and strain ΔE = 47.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 421.5 · logP 2.13 · TPSA 109.6	38.8	0.47	2.1761	-0.8797	8	47.45	421.5	2.13	109.6	2.563	0.58	0.52	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 47.4
T11 T11	198	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57695216 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; high strain Δ 37.7, geometry warning, and strain ΔE = 37.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 3.53 · TPSA 91.6	40.0	0.29	4.2594	-0.9146	2	37.70	367.4	3.53	91.6	2.756	0.62	0.51	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; high strain Δ 37.7
T11 T11	199	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_115 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 35.0, geometry warning, and strain ΔE = 35.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 483.4 · logP 2.35 · TPSA 139.1	41.9	0.33	3.4268	-0.8476	1	35.00	483.4	2.35	139.1	2.547	0.52	0.69	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 35.0
T11 T11	200	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174682 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 334.4 · logP 3.99 · TPSA 70.9	44.4	0.40	3.0828	-1.0164	4	24.86	334.4	3.99	70.9	2.952	0.62	0.70	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.9

Score composition ▼ show

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 / ADMET 18% · ADMET score with hERG/AMES/DILI/bioaccumulation penalties — Pareto objective

Ecotoxicology 9% · fish/daphnia/algae LC50 classes + bioaccumulation + persistence — Pareto objective

Synthesis 10% · SA score when available, otherwise Fsp3 proxy

Native similarity 12% · contact and H-bond recall when a native reference exists

Diversity shortlist 0% · cached shortlist already includes the novelty-aware selection step

How ranking works: Pareto fronts are built from six default objectives — docking score, ligand efficiency, burial depth, strain energy, ADMET safety, and ecotoxicology (fish/daphnia/algae LC₅₀ + bioaccumulation + persistence). Front 1 contains non-dominated ligands: no other ligand beats them across all six objectives simultaneously. Inside each front, ligands are ordered by a compromise score with explicit penalties for PAINS, reactivity, toxicity alerts, geometry warnings, excluded poses, and artifact annotations. The top 200 are returned using a diversity-aware selection step.

Methodology ▼ show

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. `SASA: done` = cached FreeSASA metrics. `queued/running` = background worker scheduled. `failed` = worker failed. `missing` = no SASA cached yet.

3. Liability penalties. PAINS motifs, reactive groups, toxicity alerts, artifact annotations, geometry warnings, and excluded-pose flags reduce the compromise score and are shown explicitly.

4. Pareto ranking. Front 1 = non-dominated ligands (no other ligand is better in all objectives simultaneously). Lower front number = more balanced profile.

5. Missing SASA handling. Missing SASA lowers `Data completeness` to `Provisional` but does not automatically reject a ligand. Binding and geometry axes stay independent.

6. Compromise score. `100 × clamp(weighted positive − liability penalty − missing-data penalty)`. Weights: docking 28%, burial 18%, strain 14%, safety/ecotox 18%, synthesis 10%, native similarity 12% (when reference exists).

7. Component details. Docking = `final_rank_score` 55% + `score_inter_norm` 30% + raw `score` 15%. Strain = `strain_delta` 55% + `score_intra_norm` 30% + geometry sanity 15%.

8. Final shortlist. Top 50 per target taken front-by-front with diversity-aware selection — near-duplicate analogs do not dominate.

How to read the table. `Pareto` = non-dominated layer, `Compromise` = within-front ordering score, `n_exposed` = burial proxy (lower is better), `Strain dE` = conformational stress, colored dots = quick green/orange/red cue.

How to use selections. Mark compounds row-by-row, save to `Current`/`Temp`/`A/B/C` sets, export to SDF/XLSX/CSV, or send to downstream analysis pages.