Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

Human DHFR · T02

Human PDB 5SD8

Protein: Dihydrofolate reductase

Receptor context: 1 cofactors / ions kept for scoring, 11 ligand-like HETATM excluded.

Kept context: A:NAP201

Targets

each capped at 50 ligands

Best-pose candidates

645

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 4 · Dropped 4

Stayed 196 of 200 legacy picks

T02

Native Front 1: 8

200 / 645 shortlisted

Best: Z31243438 · score 62.3

Pareto layers observed: 11

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

Diversity: novelty 0.45 · close analogs 0

New vs legacy: added 4 · dropped 4 · stayed 196/200

Added: OHD_TB2019_1, Z1541638525, KB_chagas_157 · Dropped: OSA_Lib_245, OSA_Lib_4, OHD_ACDS_33

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
T02 T02	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31243438 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 3 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 304.4 · logP 2.16 · TPSA 69.4	62.3	0.89	-0.1612	-1.3758	0	11.07	304.4	2.16	69.4	2.709	0.73	0.40	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes
T02 T02	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_31 strong docking, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.6 · logP 3.53 · TPSA 63.5	52.6	0.89	-0.4762	-1.3650	5	9.03	358.6	3.53	63.5	2.418	0.59	0.52	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 1 cofactor-context clash
T02 T02	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_110 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, 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 395.4 · logP 3.82 · TPSA 110.0	51.7	0.55	2.8824	-1.0132	1	12.83	395.4	3.82	110.0	2.508	0.58	0.55	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T02 T02	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z238920910 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; very favorable intra outlier and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.5 · logP 2.93 · TPSA 75.9	50.4	0.50	2.9197	-0.8031	2	14.30	429.5	2.93	75.9	2.324	0.58	0.57	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; very favorable intra outlier
T02 T02	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z48958290 clean safety profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 29.6, geometry warning, and strain ΔE = 29.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.5 · logP 1.73 · TPSA 43.3	50.0	0.73	0.0701	-1.1010	4	29.57	325.5	1.73	43.3	3.516	0.76	0.45	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 29.6
T02 T02	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_96 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.5 · logP 2.35 · TPSA 136.6	49.6	0.63	0.4817	-0.8198	3	13.18	414.5	2.35	136.6	3.562	0.52	0.64	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T02 T02	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_26 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.2 · logP 4.55 · TPSA 59.2	48.4	0.68	1.0347	-1.1226	3	7.25	434.2	4.55	59.2	2.985	0.43	0.53	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash
T02 T02	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_435 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; 14 clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.5 · logP 5.83 · TPSA 57.8	48.5	0.64	0.5966	-0.9041	2	8.82	379.5	5.83	57.8	2.096	0.28	0.66	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes
T02 T02	9	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49536372 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.3 · logP 3.70 · TPSA 64.9	60.0	0.77	0.4458	-1.2364	0	14.87	278.3	3.70	64.9	2.114	0.73	0.47	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T02 T02	10	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z82167273 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 contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 3.92 · TPSA 68.0	57.3	0.74	0.1072	-1.0993	1	12.00	341.4	3.92	68.0	2.302	0.62	0.59	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash
T02 T02	11	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_42 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; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	53.9	0.62	2.0795	-1.1709	1	12.53	296.4	1.83	100.3	2.873	0.70	0.52	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T02 T02	12	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z53787229 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 321.4 · logP 4.33 · TPSA 61.5	55.0	0.70	0.9861	-1.1535	2	6.76	321.4	4.33	61.5	2.153	0.62	0.59	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T02 T02	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z215393742 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; 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 332.4 · logP 4.54 · TPSA 67.6	56.6	0.68	1.2111	-1.1390	1	8.86	332.4	4.54	67.6	2.387	0.62	0.66	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T02 T02	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56964630 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; 13 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.8 · logP 5.28 · TPSA 53.1	50.2	0.60	1.9592	-1.0607	0	13.96	360.8	5.28	53.1	2.217	0.32	0.66	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash
T02 T02	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_408 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP 2.74 · TPSA 92.0	48.1	0.52	3.3907	-1.1468	1	8.39	302.4	2.74	92.0	3.186	0.58	0.43	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T02 T02	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_27 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; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 528.2 · logP 4.23 · TPSA 59.2	47.3	0.70	1.5296	-1.2440	2	10.50	528.2	4.23	59.2	3.171	0.28	0.53	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash
T02 T02	17	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z88883573 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash and geometry warning. 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	58.8	0.74	0.4244	-1.1675	0	17.05	316.4	2.68	75.3	1.984	0.62	0.63	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash
T02 T02	18	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z108563960 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; 3 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 377.4 · logP 3.39 · TPSA 91.9	55.4	0.63	0.9635	-0.9729	0	14.27	377.4	3.39	91.9	2.005	0.58	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 contact clashes; 1 cofactor-context clash
T02 T02	19	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_174 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.4 · logP 3.58 · TPSA 65.7	55.9	0.69	0.5949	-1.0455	1	14.28	330.4	3.58	65.7	2.300	0.62	0.63	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash
T02 T02	20	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 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 306.8 · logP 1.71 · TPSA 77.3	52.2	0.64	2.1688	-1.2748	0	20.22	306.8	1.71	77.3	3.937	0.70	0.46	0.61	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 20.2
T02 T02	21	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56763036 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 clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 3.61 · TPSA 87.0	51.9	0.58	3.0145	-1.1996	0	26.00	322.4	3.61	87.0	4.155	0.73	0.51	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 26.0
T02 T02	22	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_164 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 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 338.4 · logP 1.85 · TPSA 108.1	52.5	0.70	0.7298	-1.1223	3	17.10	338.4	1.85	108.1	3.528	0.70	0.57	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T02 T02	23	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431039903 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; 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 251.3 · logP 2.24 · TPSA 65.1	53.8	0.68	1.8976	-1.3355	1	23.45	251.3	2.24	65.1	2.896	0.73	0.51	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.4
T02 T02	24	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0411 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; moderate strain Δ 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.81 · TPSA 147.1	52.2	0.74	1.3813	-1.2965	0	20.98	313.4	0.81	147.1	2.745	0.53	0.43	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 21.0
T02 T02	25	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_133 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.3 · logP 5.24 · TPSA 34.9	50.0	0.70	0.3654	-1.0385	1	12.87	369.3	5.24	34.9	3.742	0.32	0.69	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes
T02 T02	26	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, 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 335.2 · logP 3.13 · TPSA 91.1	53.4	0.67	1.9234	-1.2471	1	9.36	335.2	3.13	91.1	3.167	0.58	0.55	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T02 T02	27	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55700194 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.3 · logP 4.59 · TPSA 80.5	50.3	0.67	0.4688	-0.9900	2	9.23	382.3	4.59	80.5	2.443	0.40	0.61	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash
T02 T02	28	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16872527 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.5 · logP 4.36 · TPSA 65.1	50.0	0.69	0.5207	-1.0136	4	10.98	407.5	4.36	65.1	2.409	0.51	0.61	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes
T02 T02	29	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2146 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 351.4 · logP 1.55 · TPSA 87.3	46.6	0.47	3.1915	-1.0085	2	16.15	351.4	1.55	87.3	2.944	0.73	0.39	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T02 T02	30	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK213 Hydrophobic burial looks adequate: 17% exposed (4/23 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 3 protein contact clashes; 1 cofactor-context 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	0.57	1.1124	-0.8701	4	16.70	409.5	3.80	100.6	3.511	0.66	0.52	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; 1 cofactor-context clash
T02 T02	31	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_43 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 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 296.4 · logP 1.83 · TPSA 100.3	52.5	0.64	1.7480	-1.1581	2	20.59	296.4	1.83	100.3	2.834	0.70	0.54	0.68	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 20.6
T02 T02	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK215 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. 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 409.5 · logP 3.80 · TPSA 100.6	43.6	0.46	2.9872	-0.9193	5	15.44	409.5	3.80	100.6	3.704	0.66	0.68	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T02 T02	33	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-41 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 35.8, geometry warning, and strain ΔE = 35.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.5 · logP 0.22 · TPSA 102.7	55.4	0.64	0.9608	-0.9767	0	35.78	365.5	0.22	102.7	3.997	0.70	0.79	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 35.8
T02 T02	34	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31238035 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; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.5 · logP 3.43 · TPSA 72.1	53.6	0.72	0.4221	-1.1019	1	29.36	358.5	3.43	72.1	2.499	0.62	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 contact clashes; 1 cofactor-context clash; moderate strain Δ 29.4
T02 T02	35	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_118 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; 1 cofactor-context 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 347.8 · logP 1.11 · TPSA 109.5	53.2	0.67	0.7990	-1.0850	1	32.62	347.8	1.11	109.5	3.790	0.70	0.65	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 32.6
T02 T02	36	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30879420 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; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 3.21 · TPSA 64.0	52.7	0.55	2.4270	-1.0277	1	16.49	348.4	3.21	64.0	1.988	0.62	0.66	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; 1 severe cofactor-context clash
T02 T02	37	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0558 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; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 39.0, geometry warning, and strain ΔE = 39.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.3 · logP -0.76 · TPSA 168.5	53.8	0.73	0.2240	-1.1027	0	39.04	340.3	-0.76	168.5	3.051	0.60	0.55	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 39.0
T02 T02	38	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_119 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, 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 342.5 · logP 3.53 · TPSA 64.3	52.5	0.61	1.7749	-1.0838	1	13.97	342.5	3.53	64.3	2.335	0.62	0.55	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T02 T02	39	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57907392 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; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 3.70 · TPSA 78.5	50.6	0.53	1.8100	-0.9112	0	21.97	395.5	3.70	78.5	2.985	0.58	0.62	0.62	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 22.0
T02 T02	40	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_183 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 338.4 · logP 3.69 · TPSA 75.0	50.2	0.60	1.7289	-1.0276	1	15.97	338.4	3.69	75.0	3.114	0.58	0.49	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T02 T02	41	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18509545 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 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	50.0	0.64	0.7630	-0.9578	2	22.55	410.5	2.78	84.9	2.948	0.55	0.60	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 22.5
T02 T02	42	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29325010 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 4 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 4.00 · TPSA 71.2	50.5	0.74	-0.1198	-1.1212	4	16.65	341.4	4.00	71.2	3.044	0.62	0.57	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; 1 cofactor-context clash
T02 T02	43	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49891479 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 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 340.4 · logP 3.34 · TPSA 79.6	50.4	0.63	1.6550	-1.0760	1	22.30	340.4	3.34	79.6	2.479	0.58	0.39	0.56	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 22.3
T02 T02	44	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact 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 352.4 · logP 0.38 · TPSA 139.9	49.9	0.64	0.6849	-0.9928	3	18.91	352.4	0.38	139.9	3.526	0.63	0.64	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T02 T02	45	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0921 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; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.7, geometry warning, and strain ΔE = 31.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.24 · TPSA 144.0	51.3	0.72	0.6349	-1.1420	0	31.73	355.4	1.24	144.0	2.634	0.50	0.58	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.7
T02 T02	46	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_45 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; 2 protein 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 324.4 · logP 1.15 · TPSA 117.4	54.0	0.63	2.5503	-1.2355	2	19.27	324.4	1.15	117.4	2.769	0.70	0.71	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T02 T02	47	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49890540 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 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 348.4 · logP 4.03 · TPSA 73.6	49.5	0.63	1.2194	-1.0291	3	23.41	348.4	4.03	73.6	3.024	0.62	0.59	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 23.4
T02 T02	48	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1157836593 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 contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.3 · logP 4.84 · TPSA 55.2	49.6	0.72	0.0595	-1.0826	2	15.55	401.3	4.84	55.2	3.101	0.43	0.57	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash
T02 T02	49	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275025498 reasonable synthesis profile Details Why selected: Good docking score, 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 429.9 · logP 3.57 · TPSA 98.5	48.4	0.63	1.2197	-0.9814	4	13.51	429.9	3.57	98.5	2.415	0.55	0.55	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T02 T02	50	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31261051 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 6 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 400.0 · logP 4.39 · TPSA 72.0	50.2	0.68	0.5831	-1.0596	0	20.66	400.0	4.39	72.0	2.605	0.43	0.43	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; moderate strain Δ 20.7
T02 T02	51	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0555 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; 1 cofactor-context clash; 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 296.3 · logP -0.68 · TPSA 170.0	50.8	0.71	1.5200	-1.3042	0	24.83	296.3	-0.68	170.0	2.520	0.53	0.44	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.8
T02 T02	52	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z92330171 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP 2.65 · TPSA 80.3	47.1	0.66	2.1313	-1.2786	3	21.24	302.4	2.65	80.3	2.603	0.58	0.33	0.76	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 21.2
T02 T02	53	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z168828828 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 contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.9 · logP 5.28 · TPSA 42.4	47.7	0.65	0.2078	-0.9394	2	16.67	398.9	5.28	42.4	1.999	0.32	0.61	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash
T02 T02	54	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_272 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 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 434.7 · logP 0.65 · TPSA 24.2	46.2	0.57	0.8136	-0.7983	3	28.56	434.7	0.65	24.2	5.737	0.73	0.60	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; moderate strain Δ 28.6
T02 T02	55	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0406 well-buried hydrophobics, 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; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 0.46 · TPSA 144.0	50.8	0.64	2.9848	-1.3484	0	24.23	327.4	0.46	144.0	2.569	0.53	0.57	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 24.2
T02 T02	56	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0563 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; 2 protein clashes; 1 cofactor-context clash; 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 355.4 · logP 1.19 · TPSA 150.2	50.5	0.57	2.4562	-1.1076	0	28.43	355.4	1.19	150.2	2.614	0.60	0.49	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 28.4
T02 T02	57	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_35 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 3.88 · TPSA 79.8	47.4	0.53	1.8174	-0.8650	4	16.17	400.5	3.88	79.8	3.333	0.58	0.77	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash
T02 T02	58	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431036083 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.8 · logP 2.90 · TPSA 65.1	53.1	0.66	1.9490	-1.2868	1	24.05	285.8	2.90	65.1	2.941	0.73	0.51	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 24.0
T02 T02	59	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_235 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; 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 446.7 · logP 1.40 · TPSA 25.5	45.1	0.52	1.6391	-0.8458	2	22.36	446.7	1.40	25.5	6.544	0.73	0.58	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.4
T02 T02	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_31 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; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.2 · logP 4.57 · TPSA 37.5	47.3	0.65	1.2449	-1.0779	2	10.80	462.2	4.57	37.5	3.101	0.28	0.67	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T02 T02	61	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0409 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; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.40 · TPSA 146.9	48.8	0.60	3.1141	-1.3028	0	16.08	313.4	0.40	146.9	2.609	0.53	0.45	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T02 T02	62	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_41 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 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 326.4 · logP 1.84 · TPSA 109.6	50.6	0.56	2.4611	-1.0791	2	21.30	326.4	1.84	109.6	2.866	0.70	0.57	0.66	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 21.3
T02 T02	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56802399 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, 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 351.5 · logP 5.84 · TPSA 44.5	45.0	0.56	1.7253	-0.9442	2	11.91	351.5	5.84	44.5	2.476	0.28	0.63	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T02 T02	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-44 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.5 · logP 0.66 · TPSA 82.5	48.6	0.50	2.5568	-0.9534	1	31.39	367.5	0.66	82.5	3.403	0.73	0.54	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 31.4
T02 T02	65	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC487 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes and geometry warning. 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	49.0	0.60	0.8017	-0.9087	3	16.19	427.5	3.96	100.6	3.829	0.66	0.59	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes
T02 T02	66	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213669211 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 contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 391.5 · logP 4.36 · TPSA 78.5	44.7	0.64	0.3114	-0.8862	3	14.05	391.5	4.36	78.5	3.034	0.40	0.44	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T02 T02	67	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_198 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 30.1, geometry warning, and strain ΔE = 30.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.6 · logP 1.84 · TPSA 35.2	43.1	0.39	3.6024	-0.8726	0	30.09	434.6	1.84	35.2	5.904	0.73	0.45	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 30.1
T02 T02	68	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC490 Hydrophobic burial looks adequate: 27% exposed (6/22 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 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 394.5 · logP 3.58 · TPSA 92.4	43.3	0.61	0.9240	-0.9202	6	13.75	394.5	3.58	92.4	3.774	0.58	0.52	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T02 T02	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_281 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 cofactor-context clash; moderate strain Δ 26.9, geometry warning, and strain ΔE = 26.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.7 · logP 1.89 · TPSA 20.9	45.4	0.57	0.7796	-0.8293	3	26.92	419.7	1.89	20.9	5.835	0.73	0.55	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 cofactor-context clash; moderate strain Δ 26.9
T02 T02	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_37 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; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 514.2 · logP 5.66 · TPSA 61.3	42.9	0.54	2.1006	-0.9450	1	13.33	514.2	5.66	61.3	3.311	0.11	0.73	0.27	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash
T02 T02	71	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_39 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 503.2 · logP 6.08 · TPSA 60.7	39.0	0.66	0.3959	-0.9379	6	10.30	503.2	6.08	60.7	2.615	0.07	0.66	0.30	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 1 cofactor-context clash
T02 T02	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_60 Hydrophobic burial looks adequate: 32% exposed (10/31 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 20 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 488.7 · logP 1.20 · TPSA 32.4	31.2	0.38	2.8028	-0.7170	10	20.50	488.7	1.20	32.4	5.903	0.73	0.58	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 20.5
T02 T02	73	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_179 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; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 37.6, geometry warning, and strain ΔE = 37.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.4 · logP 3.55 · TPSA 108.7	52.8	0.71	0.3808	-1.0958	1	37.56	350.4	3.55	108.7	2.415	0.55	0.67	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 37.6
T02 T02	74	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56948577 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 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 369.8 · logP 4.24 · TPSA 72.0	52.1	0.68	0.5271	-1.0234	0	25.75	369.8	4.24	72.0	2.045	0.43	0.57	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; moderate strain Δ 25.7
T02 T02	75	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_112 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein contact clash; 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 321.4 · logP 2.17 · TPSA 36.4	51.8	0.70	0.4038	-1.0704	2	30.39	321.4	2.17	36.4	3.720	0.62	0.65	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; high strain Δ 30.4
T02 T02	76	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56261632 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 7 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.3 · logP 3.01 · TPSA 101.3	50.9	0.64	1.2270	-1.0790	3	24.65	388.3	3.01	101.3	1.855	0.62	0.64	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 24.6
T02 T02	77	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z52584496 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 protein contact 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 375.5 · logP 3.58 · TPSA 79.8	50.4	0.60	1.1356	-0.9475	1	30.59	375.5	3.58	79.8	2.364	0.58	0.56	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 30.6
T02 T02	78	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19223142 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein contact clash, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.5 · logP 4.89 · TPSA 59.0	50.0	0.63	0.8950	-0.9236	1	19.20	424.5	4.89	59.0	2.202	0.40	0.63	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash
T02 T02	79	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_162 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.4, geometry warning, and strain ΔE = 32.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.4 · logP 4.02 · TPSA 38.1	50.6	0.63	1.2395	-1.0819	1	32.44	343.4	4.02	38.1	2.923	0.62	0.59	0.70	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 32.4
T02 T02	80	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31996173 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; 1 severe cofactor-context 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 387.8 · logP 3.02 · TPSA 101.3	49.4	0.58	2.0005	-1.0734	2	21.92	387.8	3.02	101.3	1.970	0.58	0.57	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.9
T02 T02	81	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_350 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; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 37.4, geometry warning, and strain ΔE = 37.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.7 · logP -4.55 · TPSA 108.0	48.6	0.57	2.3400	-1.0205	0	37.39	410.7	-4.55	108.0	7.247	0.70	0.71	0.26	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 37.4
T02 T02	82	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_182 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; 1 cofactor-context clash; high strain Δ 32.9, geometry warning, and strain ΔE = 32.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.4 · logP 2.33 · TPSA 102.1	50.6	0.63	0.6035	-0.9863	0	32.95	366.4	2.33	102.1	2.517	0.58	0.52	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; 1 cofactor-context clash; high strain Δ 32.9
T02 T02	83	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_165 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; 1 cofactor-context clash; 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 409.6 · logP 0.95 · TPSA 61.2	48.7	0.49	2.0055	-0.8625	1	28.92	409.6	0.95	61.2	3.819	0.73	0.60	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 28.9
T02 T02	84	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z79567126 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; 1 severe cofactor-context clash; moderate strain Δ 27.8, geometry warning, and strain ΔE = 27.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 459.6 · logP 2.49 · TPSA 118.3	49.3	0.59	0.8033	-0.8245	2	27.78	459.6	2.49	118.3	2.376	0.55	0.61	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.8
T02 T02	85	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_253 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; 14 clashes; 2 protein contact clashes; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.5 · logP 2.79 · TPSA 77.6	50.4	0.60	1.0790	-0.8914	2	31.82	402.5	2.79	77.6	2.601	0.58	0.71	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 31.8
T02 T02	86	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 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 clashes; high strain Δ 44.0, geometry warning, and strain ΔE = 44.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP -0.53 · TPSA 92.0	47.7	0.63	3.0743	-1.3963	1	43.98	280.3	-0.53	92.0	3.788	0.70	0.41	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; high strain Δ 44.0
T02 T02	87	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56762066 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.5 · logP 4.93 · TPSA 53.2	47.1	0.51	2.3451	-0.9368	0	22.64	386.5	4.93	53.2	2.882	0.43	0.61	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.6
T02 T02	88	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0552 well-buried hydrophobics, 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; high strain Δ 30.2, geometry warning, and strain ΔE = 30.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	51.4	0.68	2.9187	-1.4300	0	30.21	280.3	0.02	150.0	2.351	0.53	0.57	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.2
T02 T02	89	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_372 well-buried hydrophobics Details Why selected: Some docking support 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 371.4 · logP 2.33 · TPSA 68.3	46.3	0.50	2.6311	-0.9708	1	14.15	371.4	2.33	68.3	3.307	0.62	0.36	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T02 T02	90	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_36 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash, 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 350.5 · logP 2.08 · TPSA 108.1	47.8	0.55	2.0269	-0.9855	1	18.41	350.5	2.08	108.1	3.977	0.58	0.50	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T02 T02	91	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28270217 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 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 376.9 · logP 3.88 · TPSA 43.8	46.7	0.58	1.8904	-1.0187	4	26.98	376.9	3.88	43.8	1.993	0.65	0.46	0.80	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 27.0
T02 T02	92	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_62 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; 1 protein clash; high strain Δ 34.4, geometry warning, and strain ΔE = 34.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.8 · logP 2.50 · TPSA 109.6	49.9	0.61	2.0722	-1.1132	1	34.43	360.8	2.50	109.6	3.099	0.58	0.58	0.64	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 34.4
T02 T02	93	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_152 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 489.0 · logP 1.87 · TPSA 97.2	45.2	0.59	2.4990	-1.0785	3	27.69	489.0	1.87	97.2	4.522	0.66	0.45	0.52	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 27.7
T02 T02	94	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237576524 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes and geometry warning. 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	46.3	0.52	2.9253	-1.1012	1	16.43	325.4	3.64	49.2	2.771	0.62	0.31	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T02 T02	95	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-58 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, 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 403.9 · logP 5.07 · TPSA 27.3	44.5	0.55	1.6432	-0.8977	4	12.40	403.9	5.07	27.3	2.686	0.43	0.63	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T02 T02	96	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_68 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; 1 cofactor-context clash; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.4 · logP 3.10 · TPSA 50.8	44.9	0.47	2.7141	-0.9000	2	23.72	447.4	3.10	50.8	5.041	0.65	0.61	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.7
T02 T02	97	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24314037 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein contact clash; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 440.5 · logP 2.46 · TPSA 96.7	45.3	0.60	0.5692	-0.8217	4	27.70	440.5	2.46	96.7	2.921	0.55	0.53	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; moderate strain Δ 27.7
T02 T02	98	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_29 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 2.77 · TPSA 106.8	48.9	0.60	2.0730	-1.0933	4	15.61	326.4	2.77	106.8	3.078	0.58	0.73	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash
T02 T02	99	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0562 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; 1 cofactor-context clash; high strain Δ 32.0, geometry warning, and strain ΔE = 32.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP -0.18 · TPSA 154.3	47.5	0.55	3.1456	-1.1936	0	31.97	323.4	-0.18	154.3	3.050	0.60	0.42	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 32.0
T02 T02	100	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 well-buried hydrophobics 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 48.9, geometry warning, and strain ΔE = 48.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 1.17 · TPSA 92.0	48.1	0.63	1.5868	-1.1341	1	48.86	348.4	1.17	92.0	3.762	0.70	0.48	0.50	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 48.9
T02 T02	101	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_15 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein contact clashes; 1 cofactor-context clash; 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 438.7 · logP 3.62 · TPSA 8.9	44.7	0.54	1.2630	-0.8160	1	21.74	438.7	3.62	8.9	5.730	0.62	0.45	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 21.7
T02 T02	102	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56831485 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 461.0 · logP 5.64 · TPSA 75.3	42.7	0.54	1.5055	-0.8498	1	15.26	461.0	5.64	75.3	2.175	0.17	0.54	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T02 T02	103	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes 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	48.0	0.58	0.8463	-0.8704	3	15.96	409.5	3.80	100.6	3.606	0.66	0.55	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes
T02 T02	104	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0608 well-buried hydrophobics, 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; 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 341.4 · logP 0.85 · TPSA 144.0	47.3	0.59	3.0917	-1.2482	1	27.62	341.4	0.85	144.0	2.578	0.53	0.57	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 27.6
T02 T02	105	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_301 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.6 · logP 3.60 · TPSA 42.5	44.6	0.51	2.1270	-0.8856	1	15.86	412.6	3.60	42.5	4.885	0.55	0.61	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 15 clashes; 1 protein clash
T02 T02	106	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_228 Hydrophobic burial looks adequate: 13% exposed (4/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 2 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 462.7 · logP 1.53 · TPSA 15.4	42.2	0.54	1.1410	-0.7907	4	30.41	462.7	1.53	15.4	5.990	0.70	0.52	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 30.4
T02 T02	107	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_57 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 2 protein contact clashes; 1 cofactor-context 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 516.8 · logP 1.98 · TPSA 32.4	41.6	0.46	1.5376	-0.6751	3	28.95	516.8	1.98	32.4	5.564	0.70	0.52	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 29.0
T02 T02	108	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0577 well-buried hydrophobics, 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; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.24 · TPSA 144.0	45.1	0.59	2.9842	-1.2231	3	24.17	355.4	1.24	144.0	2.631	0.53	0.57	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 24.2
T02 T02	109	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC394 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. 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	43.1	0.58	1.6992	-0.9509	4	14.26	428.5	4.30	108.8	3.809	0.48	0.52	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash
T02 T02	110	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0576 well-buried hydrophobics, 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; 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 355.4 · logP 1.24 · TPSA 144.0	45.6	0.61	2.5813	-1.1848	3	21.64	355.4	1.24	144.0	2.575	0.50	0.60	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 21.6
T02 T02	111	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56071437 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein contact 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 500.5 · logP 5.50 · TPSA 87.3	39.4	0.63	0.8824	-0.9108	3	24.82	500.5	5.50	87.3	2.274	0.08	0.64	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 24.8
T02 T02	112	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_231 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 36.0, geometry warning, and strain ΔE = 36.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 449.7 · logP -0.28 · TPSA 16.6	42.5	0.53	1.3665	-0.8100	3	36.04	449.7	-0.28	16.6	6.406	0.73	0.51	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 36.0
T02 T02	113	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_253 Hydrophobic burial looks adequate: 19% exposed (6/31 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 cofactor-context clashes; moderate strain Δ 27.4, geometry warning, and strain ΔE = 27.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 474.7 · logP 1.53 · TPSA 15.4	40.9	0.55	0.6716	-0.7382	6	27.45	474.7	1.53	15.4	5.615	0.70	0.57	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 cofactor-context clashes; moderate strain Δ 27.4
T02 T02	114	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC369 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein contact clash; 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 427.5 · logP 3.96 · TPSA 100.6	46.9	0.59	0.8505	-0.8942	4	23.12	427.5	3.96	100.6	3.829	0.66	0.64	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; moderate strain Δ 23.1
T02 T02	115	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC288 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 394.5 · logP 3.58 · TPSA 92.4	43.9	0.52	1.6905	-0.8728	4	12.12	394.5	3.58	92.4	3.677	0.58	0.56	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T02 T02	116	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z226978722 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 34.3, geometry warning, and strain ΔE = 34.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 2.95 · TPSA 61.6	50.0	0.63	1.4069	-1.0571	2	34.32	347.4	2.95	61.6	3.412	0.62	0.66	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 34.3
T02 T02	117	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_255 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; 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 387.8 · logP 3.59 · TPSA 70.9	49.2	0.53	1.9647	-0.9731	1	28.24	387.8	3.59	70.9	2.995	0.62	0.70	0.50	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 28.2
T02 T02	118	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56776511 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; 2 cofactor-context clashes; high strain Δ 53.1, geometry warning, and strain ΔE = 53.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 2.71 · TPSA 121.4	47.6	0.63	1.2485	-0.9957	1	53.14	352.4	2.71	121.4	2.804	0.55	0.52	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; 2 cofactor-context clashes; high strain Δ 53.1
T02 T02	119	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_137 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 38.2, geometry warning, and strain ΔE = 38.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.4 · logP 2.58 · TPSA 89.9	47.0	0.64	0.6459	-0.9174	4	38.23	393.4	2.58	89.9	3.419	0.62	0.63	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 38.2
T02 T02	120	6 Front 6	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	46.7	0.49	1.9551	-0.8173	2	14.42	456.5	2.59	89.3	2.417	0.55	0.55	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T02 T02	121	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56781211 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; 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 380.4 · logP 4.32 · TPSA 99.1	48.7	0.59	2.2594	-1.0352	1	25.05	380.4	4.32	99.1	2.695	0.40	0.69	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 25.0
T02 T02	122	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK178 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 35.1, geometry warning, and strain ΔE = 35.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.5 · logP 1.19 · TPSA 96.2	46.4	0.53	2.6891	-1.0092	4	35.12	383.5	1.19	96.2	2.535	0.70	0.61	0.61	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 35.1
T02 T02	123	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_34 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 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.3 · logP 3.90 · TPSA 77.7	47.1	0.57	1.4068	-0.8924	3	23.23	432.3	3.90	77.7	2.985	0.58	0.59	0.47	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 23.2
T02 T02	124	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_114 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; 1 protein clash; 1 cofactor-context clash; high strain Δ 44.6, geometry warning, and strain ΔE = 44.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 442.5 · logP 3.42 · TPSA 113.1	47.3	0.56	2.1316	-0.8999	2	44.59	442.5	3.42	113.1	2.829	0.55	0.64	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 44.6
T02 T02	125	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56853873 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 416.5 · logP 2.68 · TPSA 80.2	47.0	0.53	2.2154	-0.9437	1	17.96	416.5	2.68	80.2	2.238	0.55	0.39	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T02 T02	126	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501485351 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 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.8 · logP 2.66 · TPSA 96.0	45.9	0.52	3.3480	-1.0945	2	26.83	365.8	2.66	96.0	3.153	0.62	0.45	0.65	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 26.8
T02 T02	127	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_170 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 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.4 · logP 4.21 · TPSA 67.0	45.8	0.55	2.0694	-0.9737	1	23.22	383.4	4.21	67.0	3.180	0.43	0.54	0.71	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 23.2
T02 T02	128	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56783837 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 33.8, geometry warning, and strain ΔE = 33.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.5 · logP 2.40 · TPSA 104.1	45.5	0.54	1.7216	-0.8458	2	33.81	424.5	2.40	104.1	3.294	0.58	0.46	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 33.8
T02 T02	129	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27504791 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.6, geometry warning, and strain ΔE = 35.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.38 · TPSA 135.0	46.6	0.58	2.2033	-1.0362	4	35.55	400.5	1.38	135.0	2.593	0.63	0.63	0.57	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 35.6
T02 T02	130	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32749009 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein contact clashes, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.5 · logP 2.40 · TPSA 83.9	45.8	0.56	1.1618	-0.8352	4	18.03	441.5	2.40	83.9	2.778	0.58	0.55	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes
T02 T02	131	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_108 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; 1 cofactor-context clash; high strain Δ 42.5, geometry warning, and strain ΔE = 42.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.3 · logP 2.94 · TPSA 113.2	47.5	0.54	1.6791	-0.9907	0	42.48	424.3	2.94	113.2	2.542	0.58	0.55	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 42.5
T02 T02	132	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25747797 Hydrophobic burial looks adequate: 21% exposed (4/19 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 55.1, geometry warning, and strain ΔE = 55.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.5 · logP 1.77 · TPSA 121.6	44.7	0.59	1.9995	-0.9096	4	55.12	404.5	1.77	121.6	3.696	0.66	0.52	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 55.1
T02 T02	133	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_51 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.4 · logP 4.34 · TPSA 74.6	44.1	0.55	1.8395	-0.9676	2	24.22	379.4	4.34	74.6	2.319	0.43	0.45	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 24.2
T02 T02	134	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56175938 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; 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 362.8 · logP 4.61 · TPSA 59.3	44.3	0.53	2.3138	-0.9751	1	23.34	362.8	4.61	59.3	3.591	0.43	0.48	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 23.3
T02 T02	135	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0581 well-buried hydrophobics, 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; high strain Δ 30.7, geometry warning, and strain ΔE = 30.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP -0.56 · TPSA 164.2	50.5	0.64	2.5716	-1.2998	0	30.67	297.3	-0.56	164.2	2.625	0.53	0.60	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.7
T02 T02	136	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27728832 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 51.1, geometry warning, and strain ΔE = 51.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.3 · logP 2.82 · TPSA 71.1	44.2	0.62	2.0070	-1.1039	1	51.08	317.3	2.82	71.1	1.705	0.55	0.30	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 51.1
T02 T02	137	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27305363 well-buried hydrophobics, reasonable synthesis profile 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 29.3, geometry warning, and strain ΔE = 29.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.4 · logP 2.92 · TPSA 92.7	46.0	0.60	0.9382	-0.9337	3	29.28	387.4	2.92	92.7	2.798	0.58	0.49	0.53	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 29.3
T02 T02	138	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0565 well-buried hydrophobics, 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; 1 cofactor-context clash; high strain Δ 32.4, geometry warning, and strain ΔE = 32.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 0.15 · TPSA 144.2	50.3	0.66	2.9702	-1.4218	0	32.37	281.3	0.15	144.2	2.469	0.53	0.58	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 32.4
T02 T02	139	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_31 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 32.1, geometry warning, and strain ΔE = 32.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 456.5 · logP 0.55 · TPSA 129.0	43.9	0.37	3.3916	-0.7948	2	32.10	456.5	0.55	129.0	2.326	0.66	0.58	0.70	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 32.1
T02 T02	140	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_302 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.6 · logP 3.81 · TPSA 32.7	43.0	0.39	3.5365	-0.8654	1	21.19	398.6	3.81	32.7	4.942	0.62	0.56	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.2
T02 T02	141	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_116 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; 3 cofactor-context clashes; high strain Δ 36.7, geometry warning, and strain ΔE = 36.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.3 · logP 2.94 · TPSA 99.2	45.7	0.65	0.7332	-1.0092	4	36.71	418.3	2.94	99.2	2.795	0.58	0.53	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 3 cofactor-context clashes; high strain Δ 36.7
T02 T02	142	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_132 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 415.5 · logP 1.59 · TPSA 146.0	42.4	0.37	3.6462	-0.8265	3	17.01	415.5	1.59	146.0	2.964	0.56	0.64	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T02 T02	143	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_46 Hydrophobic burial looks adequate: 25% exposed (6/24 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 478.4 · logP 3.61 · TPSA 72.2	40.8	0.58	1.1634	-0.8392	6	22.62	478.4	3.61	72.2	4.400	0.50	0.59	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 22.6
T02 T02	144	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_238 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 5 protein contact clashes; 1 cofactor-context clash; 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 431.7 · logP 2.38 · TPSA 20.9	44.0	0.51	1.5330	-0.7961	1	33.14	431.7	2.38	20.9	6.188	0.62	0.55	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 33.1
T02 T02	145	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_249 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 severe cofactor-context clash; moderate strain Δ 26.1, geometry warning, and strain ΔE = 26.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.7 · logP 2.29 · TPSA 29.2	42.9	0.55	0.8333	-0.7767	2	26.13	461.7	2.29	29.2	5.788	0.58	0.45	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 severe cofactor-context clash; moderate strain Δ 26.1
T02 T02	146	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0626 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; 2 protein clashes; moderate strain Δ 28.5, geometry warning, and strain ΔE = 28.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 1.63 · TPSA 144.0	43.4	0.58	2.8832	-1.1736	3	28.51	369.5	1.63	144.0	3.134	0.50	0.60	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 28.5
T02 T02	147	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_277 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 43.4, geometry warning, and strain ΔE = 43.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 463.7 · logP 0.41 · TPSA 28.7	42.8	0.54	1.0079	-0.7851	3	43.35	463.7	0.41	28.7	6.048	0.70	0.60	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 43.4
T02 T02	148	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_137 Hydrophobic burial looks adequate: 17% exposed (5/30 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 cofactor-context clash; high strain Δ 33.5, geometry warning, and strain ΔE = 33.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 475.7 · logP 2.33 · TPSA 31.2	41.3	0.58	0.8353	-0.7860	5	33.51	475.7	2.33	31.2	5.007	0.58	0.57	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 cofactor-context clash; high strain Δ 33.5
T02 T02	149	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_3 38% of hydrophobic surface appears solvent-exposed (9/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 36.1, geometry warning, and strain ΔE = 36.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 408.6 · logP 3.65 · TPSA 59.6	36.0	0.65	0.5930	-0.9385	9	36.06	408.6	3.65	59.6	4.524	0.55	0.60	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 36.1
T02 T02	150	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK212 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 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 409.5 · logP 3.80 · TPSA 100.6	44.2	0.46	2.9129	-0.9170	3	31.51	409.5	3.80	100.6	3.610	0.66	0.61	0.57	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 31.5
T02 T02	151	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_697 Hydrophobic burial looks adequate: 23% exposed (6/26 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context 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 414.5 · logP 3.65 · TPSA 61.2	36.6	0.49	2.2302	-0.8602	6	28.24	414.5	3.65	61.2	5.198	0.65	0.41	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 28.2
T02 T02	152	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275021378 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 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 426.5 · logP 3.53 · TPSA 80.1	36.2	0.56	1.2449	-0.8552	10	16.84	426.5	3.53	80.1	2.060	0.55	0.43	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T02 T02	153	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_230 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 35.1, geometry warning, and strain ΔE = 35.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 475.7 · logP 0.25 · TPSA 16.6	41.5	0.53	1.5101	-0.8212	3	35.07	475.7	0.25	16.6	6.579	0.70	0.51	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 35.1
T02 T02	154	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_11 Hydrophobic burial looks adequate: 31% exposed (8/26 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 504.5 · logP 4.76 · TPSA 68.8	34.2	0.55	0.9006	-0.7561	8	17.84	504.5	4.76	68.8	3.722	0.28	0.61	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash
T02 T02	155	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1584 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 2.87 · TPSA 67.7	32.8	0.48	2.6585	-0.8749	11	22.05	416.5	2.87	67.7	2.760	0.62	0.43	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.0
T02 T02	156	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213669189 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 4.53 · TPSA 78.5	36.6	0.59	0.6777	-0.8601	8	23.16	403.5	4.53	78.5	3.186	0.40	0.57	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 23.2
T02 T02	157	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_316 Hydrophobic burial looks adequate: 31% exposed (9/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 427.6 · logP 2.76 · TPSA 44.1	34.6	0.53	2.2801	-0.9521	9	17.93	427.6	2.76	44.1	5.217	0.62	0.48	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T02 T02	158	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_8 Hydrophobic burial looks adequate: 25% exposed (6/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 41.9, geometry warning, and strain ΔE = 41.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 470.6 · logP -0.41 · TPSA 73.2	37.6	0.50	2.3853	-0.8843	6	41.85	470.6	-0.41	73.2	5.397	0.66	0.58	0.47	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 41.9
T02 T02	159	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49638306 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; 16 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.9, geometry warning, and strain ΔE = 26.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.4 · logP 3.86 · TPSA 107.7	48.9	0.52	1.8433	-0.9106	2	26.91	398.4	3.86	107.7	2.354	0.58	0.74	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.9
T02 T02	160	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1134 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 47.3, geometry warning, and strain ΔE = 47.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 2.86 · TPSA 71.2	47.6	0.63	0.6351	-0.9882	2	47.31	342.4	2.86	71.2	3.087	0.62	0.62	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 47.3
T02 T02	161	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_53 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 contact clashes; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 465.6 · logP 2.56 · TPSA 94.6	48.1	0.52	1.1410	-0.7719	1	23.45	465.6	2.56	94.6	2.113	0.55	0.57	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 23.5
T02 T02	162	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57159620 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein contact clash; 3 cofactor-context clashes; 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 344.4 · logP 5.12 · TPSA 49.8	49.6	0.61	0.8493	-0.9888	1	20.47	344.4	5.12	49.8	1.836	0.50	0.52	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash; 3 cofactor-context clashes; moderate strain Δ 20.5
T02 T02	163	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_105 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 36.6, geometry warning, and strain ΔE = 36.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.4 · logP -0.43 · TPSA 163.0	45.3	0.45	3.6092	-0.9905	1	36.58	434.4	-0.43	163.0	4.319	0.60	0.70	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 36.6
T02 T02	164	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z17969984 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 39.6, geometry warning, and strain ΔE = 39.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.67 · TPSA 127.3	46.1	0.55	1.8260	-0.9414	5	39.63	418.5	1.67	127.3	2.304	0.63	0.79	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 39.6
T02 T02	165	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28978240 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; 1 protein clash; high strain Δ 41.8, geometry warning, and strain ΔE = 41.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 443.9 · logP 2.50 · TPSA 108.0	45.8	0.57	1.8324	-0.9613	2	41.79	443.9	2.50	108.0	4.450	0.55	0.69	0.40	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 41.8
T02 T02	166	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_257 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; high strain Δ 34.8, geometry warning, and strain ΔE = 34.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.3 · logP 2.34 · TPSA 81.8	45.0	0.60	0.7373	-0.8871	4	34.81	432.3	2.34	81.8	3.131	0.58	0.58	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; high strain Δ 34.8
T02 T02	167	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_45 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 35.3, geometry warning, and strain ΔE = 35.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 2.34 · TPSA 89.2	45.1	0.50	2.7258	-1.0190	1	35.29	347.4	2.34	89.2	3.550	0.58	0.57	0.59	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 35.3
T02 T02	168	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_25 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 30.9, geometry warning, and strain ΔE = 30.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 465.5 · logP 2.99 · TPSA 66.8	45.3	0.48	2.4465	-0.8328	3	30.92	465.5	2.99	66.8	2.898	0.58	0.69	0.61	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 30.9
T02 T02	169	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18677339 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes; 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 449.9 · logP 2.60 · TPSA 127.6	44.8	0.59	1.0926	-0.9051	4	31.03	449.9	2.60	127.6	2.192	0.52	0.57	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 31.0
T02 T02	170	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_29 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 4 protein contact 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 437.6 · logP 4.30 · TPSA 110.9	45.7	0.59	1.2028	-0.9574	1	27.15	437.6	4.30	110.9	2.434	0.36	0.58	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 27.2
T02 T02	171	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_186 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; high strain Δ 53.6, geometry warning, and strain ΔE = 53.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 473.2 · logP 3.08 · TPSA 74.4	42.8	0.64	1.3099	-1.1174	3	53.55	473.2	3.08	74.4	3.635	0.47	0.61	0.46	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 53.6
T02 T02	172	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1157834224 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, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.5 · logP 4.16 · TPSA 82.7	45.0	0.51	2.9175	-1.0532	3	18.02	384.5	4.16	82.7	2.584	0.40	0.79	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T02 T02	173	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56902329 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; 3 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 434.3 · logP 3.90 · TPSA 90.3	45.6	0.54	3.6382	-1.2059	2	32.74	434.3	3.90	90.3	2.854	0.55	0.56	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 32.7
T02 T02	174	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-20 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; 2 protein clashes; 1 cofactor-context clash; high strain Δ 35.7, geometry warning, and strain ΔE = 35.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.9 · logP 0.85 · TPSA 108.3	42.8	0.45	3.4339	-0.9768	5	35.68	385.9	0.85	108.3	2.933	0.70	0.68	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 35.7
T02 T02	175	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z14183817 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 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 383.8 · logP 3.18 · TPSA 82.0	41.8	0.48	3.0050	-0.9747	3	23.39	383.8	3.18	82.0	3.568	0.62	0.36	0.85	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 23.4
T02 T02	176	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30242289 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 475.9 · logP 4.58 · TPSA 103.4	41.5	0.48	1.9079	-0.7629	4	16.88	475.9	4.58	103.4	2.216	0.28	0.76	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
T02 T02	177	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; 1 cofactor-context clash; high strain Δ 50.8, geometry warning, and strain ΔE = 50.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 2.81 · TPSA 90.3	43.3	0.57	3.8496	-1.3208	2	50.80	347.4	2.81	90.3	2.994	0.58	0.41	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; 1 cofactor-context clash; high strain Δ 50.8
T02 T02	178	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK44 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 444.6 · logP 4.09 · TPSA 78.9	40.4	0.54	2.2119	-0.9481	4	29.37	444.6	4.09	78.9	2.913	0.40	0.55	0.73	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 29.4
T02 T02	179	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_67 Hydrophobic burial looks adequate: 26% exposed (7/27 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; high strain Δ 41.8, geometry warning, and strain ΔE = 41.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 473.6 · logP 1.03 · TPSA 71.2	39.1	0.54	1.1054	-0.7634	7	41.82	473.6	1.03	71.2	3.818	0.66	0.58	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; high strain Δ 41.8
T02 T02	180	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_32 36% of hydrophobic surface appears solvent-exposed (4/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; high normalized intra; 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 315.3 · logP 0.76 · TPSA 136.4	38.2	0.51	3.1381	-1.2108	4	43.01	315.3	0.76	136.4	3.508	0.66	0.35	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high normalized intra; high strain Δ 43.0
T02 T02	181	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_151 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; 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 489.6 · logP 2.10 · TPSA 84.3	43.4	0.53	1.3798	-0.8277	1	46.21	489.6	2.10	84.3	4.512	0.55	0.56	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 46.2
T02 T02	182	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_304 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 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 398.6 · logP 3.81 · TPSA 32.7	44.4	0.48	2.3250	-0.9187	2	24.82	398.6	3.81	32.7	4.936	0.62	0.66	0.71	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 24.8
T02 T02	183	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0625 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; 3 protein clashes; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 2.03 · TPSA 144.0	42.6	0.47	4.0288	-1.0900	1	27.75	403.5	2.03	144.0	2.418	0.39	0.63	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 27.7
T02 T02	184	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_1 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein contact clashes, 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 463.4 · logP 5.31 · TPSA 61.8	40.4	0.58	0.9916	-0.8791	3	19.12	463.4	5.31	61.8	3.257	0.20	0.61	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes
T02 T02	185	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_226 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein contact clash; high strain Δ 38.2, geometry warning, and strain ΔE = 38.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 502.8 · logP 2.45 · TPSA 15.4	40.4	0.54	1.1038	-0.7600	3	38.25	502.8	2.45	15.4	5.984	0.58	0.52	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash; high strain Δ 38.2
T02 T02	186	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_132 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 474.6 · logP 3.63 · TPSA 93.5	37.8	0.43	2.5762	-0.7749	6	15.28	474.6	3.63	93.5	2.097	0.44	0.55	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T02 T02	187	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_303 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein 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 398.6 · logP 3.81 · TPSA 32.7	43.0	0.45	3.1321	-0.9320	2	21.59	398.6	3.81	32.7	4.932	0.62	0.56	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 21.6
T02 T02	188	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_56 39% of hydrophobic surface appears solvent-exposed (9/23 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; 11 clashes; 1 protein clash; high strain Δ 35.4, geometry warning, and strain ΔE = 35.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 2.50 · TPSA 59.6	35.8	0.52	1.9948	-0.9570	9	35.42	366.5	2.50	59.6	3.313	0.65	0.53	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.4
T02 T02	189	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_45 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; 1 cofactor-context clash, 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 543.3 · logP 6.80 · TPSA 60.7	40.3	0.52	2.0401	-0.9006	2	19.35	543.3	6.80	60.7	2.627	0.07	0.75	0.22	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash
T02 T02	190	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK153 Hydrophobic burial looks adequate: 21% exposed (5/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 4.74 · TPSA 96.0	40.2	0.51	1.8796	-0.8599	5	20.43	409.5	4.74	96.0	3.552	0.48	0.56	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.4
T02 T02	191	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC392 Hydrophobic burial looks adequate: 18% exposed (4/22 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; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.7 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	41.3	0.53	1.8408	-0.9049	4	18.74	428.5	4.30	108.8	3.823	0.48	0.52	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
T02 T02	192	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK155 Hydrophobic burial looks adequate: 22% exposed (5/23 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	39.9	0.57	1.0706	-0.8726	5	25.95	410.5	4.14	108.8	3.506	0.48	0.49	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 26.0
T02 T02	193	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_229 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein contact 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 487.8 · logP 3.48 · TPSA 14.2	39.7	0.51	1.2932	-0.7130	3	24.78	487.8	3.48	14.2	5.189	0.47	0.49	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein contact clashes; moderate strain Δ 24.8
T02 T02	194	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2019_1 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; 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 430.3 · logP 2.31 · TPSA 103.2	43.5	0.47	3.0278	-0.9716	3	22.15	430.3	2.31	103.2	3.416	0.58	0.56	0.44	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 22.2
T02 T02	195	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_128 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 37.6, geometry warning, and strain ΔE = 37.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 448.5 · logP 2.81 · TPSA 92.7	44.3	0.51	1.9599	-0.9062	2	37.62	448.5	2.81	92.7	3.416	0.55	0.64	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 37.6
T02 T02	196	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1541638525 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.6, geometry warning, and strain ΔE = 38.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.5 · logP 2.56 · TPSA 120.3	43.3	0.46	2.8174	-0.8576	1	38.59	438.5	2.56	120.3	3.512	0.52	0.56	0.49	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 38.6
T02 T02	197	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2786555116 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 29.7, geometry warning, and strain ΔE = 29.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 420.9 · logP 3.94 · TPSA 85.6	44.4	0.43	2.9528	-0.8547	2	29.67	420.9	3.94	85.6	3.495	0.58	0.69	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 29.7
T02 T02	198	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_157 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; high strain Δ 72.6, geometry warning, and strain ΔE = 72.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 459.6 · logP 2.30 · TPSA 91.3	41.4	0.50	2.4275	-0.8453	2	72.55	459.6	2.30	91.3	2.782	0.58	0.52	0.61	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 72.6
T02 T02	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; 11 clashes; 3 protein clashes; moderate strain Δ 24.1, geometry warning, and strain ΔE = 24.1 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	46.1	0.41	4.0175	-1.0015	1	24.10	483.4	2.35	139.1	2.547	0.52	0.77	0.47	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 24.1
T02 T02	200	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_178 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; high strain Δ 39.0, geometry warning, and strain ΔE = 39.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 492.0 · logP 3.06 · TPSA 85.9	42.0	0.49	2.2366	-0.8662	2	38.95	492.0	3.06	85.9	2.190	0.44	0.53	0.67	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 39.0

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.