Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

Human DHFR · T01

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

661

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

T01

Native Front 1: 7

200 / 661 shortlisted

Best: Z2940609369 · score 61.0

Pareto layers observed: 12

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_Leishmania_87, Z1541638525, MK44 · Dropped: TC369, OHD_MV-43, MK160

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
T01 T01	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 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; 10 clashes; 4 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 271.3 · logP 2.23 · TPSA 72.7	61.0	0.83	0.3622	-1.4443	1	9.11	271.3	2.23	72.7	2.818	0.73	0.61	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; 1 severe cofactor-context clash
T01 T01	2	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; 1 protein clash 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	59.6	0.78	0.6689	-1.3719	0	10.99	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; 1 protein clash
T01 T01	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956756 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 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 264.3 · logP 3.24 · TPSA 54.6	59.6	0.81	0.0753	-1.2931	2	11.06	264.3	3.24	54.6	3.281	0.73	0.65	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T01 T01	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_31 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; 5 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 358.6 · logP 3.53 · TPSA 63.5	56.8	0.89	-0.2551	-1.3957	2	10.67	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; 3 protein contact clashes; 1 severe cofactor-context clash
T01 T01	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_71 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.5 · logP 1.58 · TPSA 39.5	47.7	0.45	1.7903	-0.9179	2	27.09	382.5	1.58	39.5	5.390	0.76	0.78	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.1
T01 T01	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_975 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 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 313.4 · logP 4.92 · TPSA 37.9	45.0	0.73	0.4222	-1.1797	9	4.48	313.4	4.92	37.9	3.094	0.62	0.46	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 1 cofactor-context clash
T01 T01	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_376 clean safety profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 39.3, geometry warning, and strain ΔE = 39.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 0.88 · TPSA 29.1	37.7	0.57	0.9423	-0.9752	8	39.25	366.5	0.88	29.1	5.813	0.76	0.49	0.72	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 39.3
T01 T01	8	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_276 well-buried hydrophobics 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 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.5 · logP 2.50 · TPSA 28.6	56.7	0.75	0.1516	-1.1309	0	11.60	307.5	2.50	28.6	4.764	0.65	0.57	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash
T01 T01	9	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56802793 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.84 · TPSA 46.7	54.9	0.76	0.9338	-1.4282	2	18.22	296.4	1.84	46.7	4.665	0.73	0.53	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T01 T01	10	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 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; 10 clashes; 4 protein contact clashes; 2 cofactor-context clashes 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	55.0	0.75	0.5438	-1.2573	2	8.71	335.2	3.13	91.1	3.167	0.58	0.56	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; 2 cofactor-context clashes
T01 T01	11	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-29 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; 10 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 274.3 · logP 3.24 · TPSA 45.1	54.8	0.77	0.1478	-1.2131	1	15.42	274.3	3.24	45.1	2.936	0.67	0.50	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T01 T01	12	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511374 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; 7 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.5, geometry warning, and strain ΔE = 37.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.44 · TPSA 75.1	53.2	0.77	0.2814	-1.2818	2	37.49	331.4	3.44	75.1	2.294	0.58	0.63	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.5
T01 T01	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0411 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; 6 clashes; 1 protein clash; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.81 · TPSA 147.1	52.6	0.77	1.1864	-1.5105	0	21.85	313.4	0.81	147.1	2.745	0.53	0.42	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 21.8
T01 T01	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_118 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes; 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 347.8 · logP 1.11 · TPSA 109.5	52.3	0.61	1.0187	-1.0642	1	20.63	347.8	1.11	109.5	3.790	0.70	0.57	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 20.6
T01 T01	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57907392 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 and geometry warning. 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	51.5	0.61	1.0512	-0.9924	1	14.50	395.5	3.70	78.5	3.006	0.58	0.49	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T01 T01	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_25 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 345.3 · logP 4.33 · TPSA 59.2	50.6	0.59	1.2692	-1.1105	3	6.70	345.3	4.33	59.2	2.872	0.62	0.59	0.50	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
T01 T01	17	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547294 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; 1 severe cofactor-context 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 257.2 · logP 1.26 · TPSA 94.8	50.1	0.47	2.9762	-1.3645	1	23.35	257.2	1.26	94.8	2.196	0.73	0.51	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 23.3
T01 T01	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56763036 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 3.61 · TPSA 87.0	47.7	0.43	2.9117	-1.1967	0	26.73	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 26.7
T01 T01	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49536372 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 1 severe cofactor-context clash; 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 278.3 · logP 3.70 · TPSA 64.9	50.9	0.46	2.6391	-1.2373	0	22.20	278.3	3.70	64.9	2.114	0.73	0.53	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 22.2
T01 T01	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_326 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.5 · logP 1.54 · TPSA 47.1	50.9	0.60	0.7721	-0.9572	0	16.47	363.5	1.54	47.1	5.874	0.70	0.70	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes
T01 T01	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_173 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.5 · logP -0.02 · TPSA 65.0	45.4	0.39	2.1997	-0.8473	2	17.30	424.5	-0.02	65.0	4.694	0.73	0.58	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T01 T01	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431036083 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; 2 cofactor-context 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 285.8 · logP 2.90 · TPSA 65.1	50.1	0.54	1.9818	-1.2807	1	22.62	285.8	2.90	65.1	2.941	0.73	0.54	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 22.6
T01 T01	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55185189 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.4 · logP 1.45 · TPSA 115.4	42.6	0.31	3.4121	-1.0678	5	11.98	339.4	1.45	115.4	2.614	0.70	0.67	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T01 T01	24	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	43.3	0.34	3.3842	-1.1460	1	8.40	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
T01 T01	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_54 clean safety 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 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.6 · logP 1.94 · TPSA 58.4	31.5	0.31	2.7130	-0.9307	9	27.87	406.6	1.94	58.4	5.702	0.76	0.63	0.75	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 27.9
T01 T01	26	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49728376 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; 1 severe cofactor-context clash; 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 328.3 · logP 1.69 · TPSA 89.4	53.6	0.64	0.7191	-1.0628	2	25.72	328.3	1.69	89.4	2.685	0.73	0.61	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.7
T01 T01	27	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC107 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 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 353.5 · logP 3.22 · TPSA 48.5	52.2	0.65	0.4729	-1.0080	1	23.53	353.5	3.22	48.5	4.586	0.65	0.63	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 23.5
T01 T01	28	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; 13 clashes; 1 protein contact 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 377.4 · logP 3.39 · TPSA 91.9	53.0	0.62	0.5753	-0.9794	0	19.33	377.4	3.39	91.9	2.005	0.58	0.52	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash
T01 T01	29	3 Front 3	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; 1 protein clash and geometry warning. 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	51.5	0.58	1.5875	-1.1338	1	14.58	348.4	4.03	73.6	3.024	0.62	0.56	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T01 T01	30	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49732247 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; 1 cofactor-context clash, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 1.70 · TPSA 107.9	51.9	0.52	1.8889	-1.1249	0	19.37	311.3	1.70	107.9	2.498	0.70	0.50	0.49	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
T01 T01	31	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein 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 302.2 · logP 1.99 · TPSA 131.4	50.2	0.43	2.9953	-1.2494	0	15.91	302.2	1.99	131.4	2.545	0.63	0.67	0.43	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
T01 T01	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z88883573 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 severe 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	50.9	0.62	1.4935	-1.2489	4	13.70	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; 1 protein clash; 1 severe cofactor-context clash
T01 T01	33	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; 11 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 369.3 · logP 5.24 · TPSA 34.9	50.5	0.68	0.3658	-1.0604	0	14.45	369.3	5.24	34.9	3.742	0.32	0.67	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash
T01 T01	34	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0558 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; 3 protein contact clashes; 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 339.3 · logP -0.18 · TPSA 167.3	52.1	0.69	0.5372	-1.1320	2	39.58	339.3	-0.18	167.3	2.442	0.60	0.67	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; 1 cofactor-context clash; high strain Δ 39.6
T01 T01	35	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_29 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; 4 protein contact clashes; 3 cofactor-context clashes 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	54.1	0.67	0.4601	-1.0249	2	9.33	326.4	2.77	106.8	3.078	0.58	0.67	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; 3 cofactor-context clashes
T01 T01	36	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49894254 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.5 · logP 2.06 · TPSA 56.3	49.3	0.68	0.3946	-1.0578	4	23.30	352.5	2.06	56.3	4.069	0.62	0.65	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 23.3
T01 T01	37	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30164433 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; 2 protein contact clashes; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.6 · logP 3.94 · TPSA 57.7	49.0	0.57	0.7537	-0.8850	3	18.40	412.6	3.94	57.7	3.176	0.65	0.58	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 2 cofactor-context clashes
T01 T01	38	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19160931 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; 3 protein contact clashes; 2 cofactor-context clashes; 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 407.5 · logP 2.60 · TPSA 124.5	49.9	0.63	0.5000	-0.9653	0	26.05	407.5	2.60	124.5	2.697	0.52	0.46	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 26.1
T01 T01	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20253414 strong docking, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein contact clash, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.4 · logP 2.19 · TPSA 102.1	49.0	0.75	-0.1969	-1.0088	6	18.65	371.4	2.19	102.1	2.161	0.58	0.46	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash
T01 T01	40	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; 10 clashes; 1 protein clash; moderate strain Δ 23.6, geometry warning, and strain ΔE = 23.6 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	51.0	0.58	2.0159	-1.2811	2	23.61	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; 10 clashes; 1 protein clash; moderate strain Δ 23.6
T01 T01	41	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-45 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; 1 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 428.4 · logP 1.28 · TPSA 82.5	47.7	0.42	2.5028	-1.0442	1	31.68	428.4	1.28	82.5	3.446	0.73	0.66	0.69	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; high strain Δ 31.7
T01 T01	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49549408 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; 1 severe cofactor-context 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 278.7 · logP 2.90 · TPSA 85.1	50.9	0.57	1.9118	-1.3665	1	31.42	278.7	2.90	85.1	2.263	0.70	0.59	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 31.4
T01 T01	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_205 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; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.8 · logP 3.92 · TPSA 67.8	47.9	0.66	0.5403	-1.0728	6	16.86	356.8	3.92	67.8	2.061	0.62	0.55	0.70	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
T01 T01	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_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; 5 clashes; 4 protein contact clashes; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.9 · logP 4.11 · TPSA 76.1	47.0	0.68	0.2594	-1.0451	2	21.77	412.9	4.11	76.1	2.204	0.36	0.47	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 21.8
T01 T01	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46109754 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.5 · logP 2.88 · TPSA 43.1	45.9	0.69	0.2157	-1.1069	5	29.91	337.5	2.88	43.1	3.106	0.65	0.49	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.9
T01 T01	46	3 Front 3	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; 6 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 41.6, geometry warning, and strain ΔE = 41.6 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	45.4	0.71	0.3618	-1.1587	3	41.65	473.2	3.08	74.4	3.635	0.47	0.55	0.46	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; high strain Δ 41.6
T01 T01	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_72 41% of hydrophobic surface appears solvent-exposed (7/17 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; 7 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 385.7 · logP 2.40 · TPSA 46.4	47.0	0.74	0.3223	-1.2023	7	15.05	385.7	2.40	46.4	4.217	0.65	0.53	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; 1 cofactor-context clash
T01 T01	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0406 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 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 327.4 · logP 0.46 · TPSA 144.0	47.6	0.53	2.6839	-1.3660	0	26.13	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 26.1
T01 T01	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3655 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 356.5 · logP 0.17 · TPSA 71.7	43.0	0.42	2.1354	-0.9803	4	15.47	356.5	0.17	71.7	3.237	0.73	0.45	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T01 T01	50	3 Front 3	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; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 29.8, geometry warning, and strain ΔE = 29.8 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	47.0	0.52	1.9468	-1.1839	0	29.81	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; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 29.8
T01 T01	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_977 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 contact 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 331.5 · logP 5.12 · TPSA 17.4	48.3	0.71	0.3568	-1.0778	4	17.98	331.5	5.12	17.4	3.052	0.50	0.46	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; 1 cofactor-context clash
T01 T01	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_129 Hydrophobic burial looks adequate: 25% exposed (7/28 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.7 · logP 1.84 · TPSA 12.1	43.1	0.62	0.3259	-0.8317	7	26.21	419.7	1.84	12.1	5.566	0.73	0.57	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 26.2
T01 T01	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_45 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 1.15 · TPSA 117.4	43.0	0.27	4.1290	-1.1760	2	15.19	324.4	1.15	117.4	2.769	0.70	0.54	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T01 T01	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_322 Hydrophobic burial looks adequate: 33% exposed (8/24 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 5 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 417.4 · logP 3.27 · TPSA 21.1	39.8	0.57	0.9055	-0.9198	8	14.86	417.4	3.27	21.1	5.520	0.65	0.57	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; 1 cofactor-context clash
T01 T01	55	3 Front 3	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; 14 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 434.6 · logP 1.84 · TPSA 35.2	38.8	0.29	3.3298	-0.9431	1	28.43	434.6	1.84	35.2	5.904	0.73	0.42	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 28.4
T01 T01	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_151 50% of hydrophobic surface appears solvent-exposed (12/24 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; 9 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.4 · logP 3.96 · TPSA 33.5	33.3	0.55	0.9266	-0.8931	12	12.89	430.4	3.96	33.5	5.042	0.65	0.41	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T01 T01	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK213 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	37.9	0.29	3.0629	-0.8586	7	22.88	409.5	3.80	100.6	3.511	0.66	0.76	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.9
T01 T01	58	4 Front 4	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; 3 protein contact clashes; 1 cofactor-context 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 342.4 · logP 2.86 · TPSA 71.2	50.5	0.60	0.6818	-0.9882	2	19.18	342.4	2.86	71.2	3.087	0.62	0.64	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 1 cofactor-context clash
T01 T01	59	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; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.5 · logP 3.43 · TPSA 72.1	50.1	0.59	1.2580	-1.1079	1	29.91	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; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 29.9
T01 T01	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. 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 409.5 · logP 3.80 · TPSA 100.6	49.5	0.55	0.7375	-0.8651	4	16.20	409.5	3.80	100.6	3.606	0.66	0.83	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes
T01 T01	61	4 Front 4	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; 8 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 388.3 · logP 3.01 · TPSA 101.3	50.1	0.57	1.8965	-1.2551	3	13.55	388.3	3.01	101.3	1.855	0.62	0.61	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash
T01 T01	62	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30879420 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; 2 protein contact clashes; 1 severe cofactor-context clash; 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 348.4 · logP 3.21 · TPSA 64.0	50.0	0.62	0.7723	-1.0191	4	23.99	348.4	3.21	64.0	1.988	0.62	0.69	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.0
T01 T01	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19650505 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 cofactor-context clash; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.02 · TPSA 76.2	49.7	0.62	1.2365	-1.1907	2	25.85	327.4	3.02	76.2	2.042	0.58	0.53	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 25.9
T01 T01	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_116 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 33.6, geometry warning, and strain ΔE = 33.6 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	48.6	0.54	1.6709	-1.1052	0	33.64	418.3	2.94	99.2	2.795	0.58	0.55	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 33.6
T01 T01	65	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_35 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 415.9 · logP 3.38 · TPSA 77.7	47.6	0.61	0.6399	-0.8971	4	25.34	415.9	3.38	77.7	2.983	0.58	0.61	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 25.3
T01 T01	66	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44349777 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; 7 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 387.4 · logP 1.90 · TPSA 131.5	48.2	0.55	1.2928	-0.9990	3	31.65	387.4	1.90	131.5	2.095	0.66	0.60	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.7
T01 T01	67	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55547277 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 cofactor-context clash, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.9 · logP 4.18 · TPSA 68.5	47.0	0.59	1.1600	-1.0810	1	18.93	411.9	4.18	68.5	2.370	0.40	0.55	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash
T01 T01	68	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_407 well-buried hydrophobics 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 29.5, geometry warning, and strain ΔE = 29.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.2 · logP 2.51 · TPSA 108.1	47.6	0.66	0.5692	-1.1182	2	29.49	365.2	2.51	108.1	4.145	0.58	0.50	0.74	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 29.5
T01 T01	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_3 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 408.6 · logP 3.65 · TPSA 59.6	45.9	0.63	0.5835	-0.9482	2	26.28	408.6	3.65	59.6	4.524	0.55	0.56	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 26.3
T01 T01	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_172 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 32.8, geometry warning, and strain ΔE = 32.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 476.6 · logP 1.81 · TPSA 79.7	46.5	0.44	1.7961	-0.8392	1	32.76	476.6	1.81	79.7	3.890	0.70	0.59	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 32.8
T01 T01	71	4 Front 4	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; 11 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.3 · logP 4.59 · TPSA 80.5	46.1	0.58	0.8409	-0.9796	2	10.53	382.3	4.59	80.5	2.443	0.40	0.51	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes
T01 T01	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_49 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP 2.91 · TPSA 87.6	45.4	0.54	1.5726	-1.0756	4	14.19	317.4	2.91	87.6	2.533	0.58	0.48	0.60	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
T01 T01	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57281539 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.7 · logP 4.12 · TPSA 69.1	45.8	0.62	1.4429	-1.2747	6	15.73	300.7	4.12	69.1	2.330	0.62	0.50	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T01 T01	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_350 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, 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	45.3	0.45	2.3479	-1.0155	0	37.38	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
T01 T01	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56768366 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; 6 protein contact clashes; 2 cofactor-context clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.9 · logP 5.37 · TPSA 86.6	46.1	0.48	1.4905	-0.9207	0	19.59	425.9	5.37	86.6	2.082	0.28	0.75	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; 2 cofactor-context clashes
T01 T01	76	4 Front 4	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; 14 clashes, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.7 · logP 3.62 · TPSA 8.9	48.1	0.55	0.7100	-0.7913	1	18.45	438.7	3.62	8.9	5.730	0.62	0.63	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes
T01 T01	77	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29514151 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 456.5 · logP 2.59 · TPSA 89.3	44.9	0.44	1.5676	-0.8033	2	13.48	456.5	2.59	89.3	2.417	0.55	0.49	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T01 T01	78	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-42 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; 2 cofactor-context clashes; high strain Δ 37.9, geometry warning, and strain ΔE = 37.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP -0.59 · TPSA 83.7	48.9	0.60	0.9002	-0.9701	3	37.90	364.5	-0.59	83.7	5.083	0.70	0.78	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 2 cofactor-context clashes; high strain Δ 37.9
T01 T01	79	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46041679 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; 2 cofactor-context 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 366.4 · logP 4.34 · TPSA 76.0	46.3	0.47	1.9143	-0.9591	2	21.18	366.4	4.34	76.0	2.408	0.54	0.58	0.79	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 21.2
T01 T01	80	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_231 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 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 447.7 · logP 2.55 · TPSA 14.2	46.8	0.55	0.7248	-0.7864	2	27.73	447.7	2.55	14.2	4.919	0.62	0.61	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; moderate strain Δ 27.7
T01 T01	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0552 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.6, geometry warning, and strain ΔE = 30.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	47.1	0.52	2.9578	-1.4529	0	30.62	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 30.6
T01 T01	82	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 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; 1 cofactor-context 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 286.2 · logP 2.28 · TPSA 111.1	50.9	0.46	2.8659	-1.3035	0	18.43	286.2	2.28	111.1	2.375	0.66	0.64	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash
T01 T01	83	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0555 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 severe cofactor-context clash; moderate strain Δ 29.1, geometry warning, and strain ΔE = 29.1 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	47.2	0.53	2.8943	-1.4652	0	29.09	296.3	-0.68	170.0	2.520	0.53	0.63	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 29.1
T01 T01	84	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_630 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 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 499.5 · logP 1.71 · TPSA 127.9	41.8	0.35	2.2886	-0.7502	3	23.24	499.5	1.71	127.9	5.301	0.66	0.70	0.42	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 23.2
T01 T01	85	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56849599 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 contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.9 · logP 4.51 · TPSA 68.2	44.4	0.63	0.6641	-0.9771	6	16.36	416.9	4.51	68.2	2.280	0.43	0.58	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash
T01 T01	86	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_42 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; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	48.2	0.50	2.0450	-1.1907	1	26.43	296.4	1.83	100.3	2.873	0.70	0.51	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 26.4
T01 T01	87	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_978 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; 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 318.4 · logP 5.06 · TPSA 23.4	48.9	0.66	0.7472	-1.1306	3	6.77	318.4	5.06	23.4	2.927	0.50	0.47	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; 1 cofactor-context clash
T01 T01	88	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0566 well-buried hydrophobics 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; moderate strain Δ 28.8, geometry warning, and strain ΔE = 28.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP -0.56 · TPSA 151.3	48.0	0.60	2.1206	-1.4316	0	28.83	281.3	-0.56	151.3	3.283	0.53	0.60	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 28.8
T01 T01	89	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29466466 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.5 · logP 2.97 · TPSA 93.7	41.5	0.48	2.1602	-0.9963	5	15.77	422.5	2.97	93.7	2.846	0.55	0.43	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T01 T01	90	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49565795 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; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 3.37 · TPSA 61.8	41.6	0.29	3.3247	-0.9859	1	14.19	355.4	3.37	61.8	1.897	0.62	0.30	0.73	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
T01 T01	91	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-37 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 37.1, geometry warning, and strain ΔE = 37.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.9 · logP -0.25 · TPSA 83.7	49.2	0.61	0.8900	-1.0038	3	37.14	384.9	-0.25	83.7	5.096	0.70	0.78	0.59	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 37.1
T01 T01	92	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; 11 clashes; 5 protein contact clashes; 1 severe 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 446.7 · logP 1.40 · TPSA 25.5	44.3	0.48	1.2804	-0.8268	2	21.65	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; 11 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.7
T01 T01	93	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0368 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, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.14 · TPSA 138.2	44.3	0.37	3.8588	-1.3967	0	18.28	282.3	-0.14	138.2	2.663	0.60	0.58	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T01 T01	94	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_86 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 419.5 · logP 3.71 · TPSA 124.8	39.8	0.28	3.6661	-1.0131	2	10.23	419.5	3.71	124.8	2.523	0.52	0.44	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T01 T01	95	4 Front 4	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	44.8	0.57	1.6128	-1.1632	2	9.27	528.2	4.23	59.2	3.171	0.28	0.59	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
T01 T01	96	4 Front 4	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; 2 protein contact clashes and geometry warning. 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	41.9	0.56	0.8172	-0.8815	5	13.86	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; 2 protein contact clashes
T01 T01	97	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_2 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.3 · logP 2.85 · TPSA 87.6	44.4	0.45	2.4085	-1.0959	3	14.12	321.3	2.85	87.6	2.588	0.58	0.48	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash
T01 T01	98	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0409 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; 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	43.4	0.42	3.3534	-1.3574	0	14.83	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; 7 clashes; 3 protein clashes
T01 T01	99	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_11 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 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 452.7 · logP 3.67 · TPSA 8.9	45.1	0.54	0.9959	-0.8056	1	19.13	452.7	3.67	8.9	5.712	0.47	0.61	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes
T01 T01	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-46 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; 1 cofactor-context clash; high strain Δ 40.3, geometry warning, and strain ΔE = 40.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.5 · logP 0.53 · TPSA 91.7	44.6	0.34	2.7880	-0.9677	1	40.33	379.5	0.53	91.7	3.361	0.73	0.66	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 40.3
T01 T01	101	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_52 Hydrophobic burial looks adequate: 32% exposed (8/25 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 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 362.6 · logP 2.79 · TPSA 32.1	39.5	0.55	1.3416	-1.0074	8	17.42	362.6	2.79	32.1	5.366	0.65	0.60	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes
T01 T01	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0576 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.24 · TPSA 144.0	41.7	0.41	2.9336	-1.1382	3	17.83	355.4	1.24	144.0	2.575	0.50	0.61	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
T01 T01	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_348 39% of hydrophobic surface appears solvent-exposed (11/28 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; 17 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 426.6 · logP 3.54 · TPSA 37.6	33.2	0.47	1.3928	-0.8096	11	16.04	426.6	3.54	37.6	4.554	0.62	0.50	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein contact clashes
T01 T01	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC487 native-like contacts 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; 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 427.5 · logP 3.96 · TPSA 100.6	36.3	0.28	3.2255	-0.9004	7	21.35	427.5	3.96	100.6	3.829	0.66	0.70	0.54	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; moderate strain Δ 21.3
T01 T01	105	5 Front 5	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; 8 clashes; 1 protein clash; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.3 · logP 2.31 · TPSA 103.2	46.6	0.47	2.0460	-1.0263	1	24.49	430.3	2.31	103.2	3.416	0.58	0.59	0.44	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 24.5
T01 T01	106	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56964630 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; 1 cofactor-context clash; 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 361.9 · logP 4.69 · TPSA 54.3	46.8	0.53	1.8925	-1.1280	1	24.01	361.9	4.69	54.3	3.090	0.43	0.66	0.39	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 24.0
T01 T01	107	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_67 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 4 protein contact 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 473.6 · logP 1.03 · TPSA 71.2	46.1	0.43	1.8352	-0.7864	1	28.60	473.6	1.03	71.2	3.818	0.66	0.57	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 4 protein contact clashes; moderate strain Δ 28.6
T01 T01	108	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0926 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.48 · TPSA 145.0	47.3	0.60	1.5407	-1.2206	2	26.69	355.4	1.48	145.0	3.467	0.53	0.71	0.31	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 26.7
T01 T01	109	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_181 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; 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 367.4 · logP 1.58 · TPSA 128.2	45.4	0.46	1.9731	-1.0168	4	30.87	367.4	1.58	128.2	2.538	0.66	0.73	0.56	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 30.9
T01 T01	110	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_25 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; 1 protein contact 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 475.6 · logP 2.21 · TPSA 94.7	46.3	0.52	0.9967	-0.8351	2	18.69	475.6	2.21	94.7	3.050	0.58	0.49	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash
T01 T01	111	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27504791 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; 1 cofactor-context clash; moderate strain Δ 26.6, geometry warning, and strain ΔE = 26.6 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	44.9	0.36	2.6477	-0.9205	2	26.56	400.5	1.38	135.0	2.656	0.63	0.67	0.57	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 26.6
T01 T01	112	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1162 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; 1 cofactor-context clash; 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 340.4 · logP 4.07 · TPSA 45.5	49.7	0.60	0.7454	-0.9916	2	27.35	340.4	4.07	45.5	2.826	0.62	0.62	0.58	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; moderate strain Δ 27.4
T01 T01	113	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16078173 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 3.50 · TPSA 84.1	47.0	0.46	2.0501	-1.0301	2	20.13	355.4	3.50	84.1	1.999	0.58	0.57	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 20.1
T01 T01	114	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29467806 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; 2 cofactor-context 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 444.5 · logP 2.79 · TPSA 101.5	46.1	0.51	0.8869	-0.8503	1	24.15	444.5	2.79	101.5	2.276	0.55	0.47	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 24.1
T01 T01	115	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z92330171 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; 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 302.4 · logP 2.65 · TPSA 80.3	42.5	0.52	2.1242	-1.2262	4	20.99	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 21.0
T01 T01	116	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_11 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; moderate strain Δ 20.9, geometry warning, and strain ΔE = 20.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.3 · logP 6.42 · TPSA 42.0	42.8	0.56	0.9676	-0.9451	3	20.89	431.3	6.42	42.0	2.564	0.28	0.66	0.36	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 20.9
T01 T01	117	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC94 Hydrophobic burial looks adequate: 17% exposed (5/29 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 contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 436.6 · logP 5.43 · TPSA 49.7	41.9	0.58	0.6323	-0.8080	5	17.38	436.6	5.43	49.7	4.375	0.46	0.52	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash
T01 T01	118	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_202 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 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 366.5 · logP 0.92 · TPSA 81.9	41.6	0.46	1.7825	-0.9748	2	27.66	366.5	0.92	81.9	4.714	0.70	0.36	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.7
T01 T01	119	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_105 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; 1 cofactor-context clash; moderate strain Δ 20.9, geometry warning, and strain ΔE = 20.9 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	41.3	0.29	3.5606	-0.9921	1	20.87	434.4	-0.43	163.0	4.319	0.60	0.60	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; moderate strain Δ 20.9
T01 T01	120	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_46 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; 2 cofactor-context clashes; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 477.4 · logP 5.03 · TPSA 71.0	41.7	0.59	0.8388	-0.8962	2	27.86	477.4	5.03	71.0	3.448	0.17	0.63	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 27.9
T01 T01	121	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_17 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 33.2, geometry warning, and strain ΔE = 33.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.13 · TPSA 123.8	43.2	0.36	2.8838	-1.0201	0	33.20	400.5	1.13	123.8	3.166	0.63	0.45	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 33.2
T01 T01	122	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27728832 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 49.4, geometry warning, and strain ΔE = 49.4 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	41.4	0.51	1.9519	-1.0814	1	49.42	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; 11 clashes; 1 protein clash; high strain Δ 49.4
T01 T01	123	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_245 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; moderate strain Δ 29.2, geometry warning, and strain ΔE = 29.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 488.8 · logP 2.06 · TPSA 15.4	44.8	0.53	0.7923	-0.7215	2	29.20	488.8	2.06	15.4	5.955	0.58	0.63	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; moderate strain Δ 29.2
T01 T01	124	5 Front 5	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; 8 clashes; 2 protein clashes; moderate strain Δ 21.5, geometry warning, and strain ΔE = 21.5 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	41.2	0.44	2.3966	-1.0389	3	21.49	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; 8 clashes; 2 protein clashes; moderate strain Δ 21.5
T01 T01	125	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_114 40% of hydrophobic surface appears solvent-exposed (8/20 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; 12 clashes; 4 protein contact clashes; high strain Δ 48.5, geometry warning, and strain ΔE = 48.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 443.5 · logP 2.83 · TPSA 114.3	40.3	0.59	1.2764	-0.8938	8	48.53	443.5	2.83	114.3	3.575	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; 4 protein contact clashes; high strain Δ 48.5
T01 T01	126	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; high strain Δ 37.9, geometry warning, and strain ΔE = 37.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 0.89 · TPSA 92.0	42.9	0.49	3.1774	-1.4443	2	37.86	348.4	0.89	92.0	3.601	0.66	0.44	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 37.9
T01 T01	127	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501485351 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.8 · logP 2.66 · TPSA 96.0	42.1	0.39	3.0708	-1.1211	2	26.42	365.8	2.66	96.0	3.153	0.62	0.38	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.4
T01 T01	128	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_113 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 407.3 · logP 2.19 · TPSA 126.0	45.2	0.35	2.8324	-1.0446	0	13.72	407.3	2.19	126.0	2.646	0.55	0.59	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T01 T01	129	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_136 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 cofactor-context clash; high strain Δ 47.9, geometry warning, and strain ΔE = 47.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.7 · logP 1.38 · TPSA 15.4	41.8	0.48	0.8808	-0.7716	2	47.87	462.7	1.38	15.4	5.757	0.70	0.58	0.65	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 47.9
T01 T01	130	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56908733 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, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 450.5 · logP 4.88 · TPSA 80.5	38.9	0.30	2.8326	-0.8386	0	18.12	450.5	4.88	80.5	2.571	0.25	0.60	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T01 T01	131	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-44 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; 1 cofactor-context clash; high strain Δ 33.2, geometry warning, and strain ΔE = 33.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP -0.76 · TPSA 83.7	44.8	0.39	2.4543	-1.0015	1	33.25	368.5	-0.76	83.7	4.457	0.70	0.66	0.57	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; high strain Δ 33.2
T01 T01	132	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_253 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein contact 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 473.7 · logP 2.94 · TPSA 14.2	42.7	0.56	0.7675	-0.8460	3	24.95	473.7	2.94	14.2	5.203	0.58	0.49	0.69	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 25.0
T01 T01	133	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK217 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 4.61 · TPSA 95.7	44.8	0.54	1.1548	-0.9337	4	22.05	426.5	4.61	95.7	3.566	0.48	0.77	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.1
T01 T01	134	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_280 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 cofactor-context clash; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.7 · logP 2.28 · TPSA 20.9	42.1	0.52	0.8920	-0.8188	3	27.87	433.7	2.28	20.9	5.790	0.62	0.55	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 cofactor-context clash; moderate strain Δ 27.9
T01 T01	135	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_306 Hydrophobic burial looks adequate: 13% exposed (4/30 atoms). No penalty flagged. Details Why selected: Some docking support, 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 438.6 · logP 4.29 · TPSA 20.6	40.2	0.52	0.8467	-0.7727	4	17.33	438.6	4.29	20.6	4.916	0.43	0.55	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes
T01 T01	136	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK153 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 8 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 409.5 · logP 4.74 · TPSA 96.0	44.6	0.45	1.8289	-0.8986	3	18.05	409.5	4.74	96.0	3.552	0.48	0.81	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes
T01 T01	137	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18551701 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 498.1 · logP 4.09 · TPSA 88.6	39.0	0.41	2.0674	-0.8476	2	23.03	498.1	4.09	88.6	2.776	0.25	0.59	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.0
T01 T01	138	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_493 Hydrophobic burial looks adequate: 17% exposed (4/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. 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 394.4 · logP 4.45 · TPSA 68.5	36.9	0.34	2.6035	-0.8756	4	15.91	394.4	4.45	68.5	3.494	0.43	0.55	0.65	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
T01 T01	139	5 Front 5	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; 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 409.5 · logP 3.80 · TPSA 100.6	43.6	0.43	1.8776	-0.8914	3	27.73	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; 1 protein clash; moderate strain Δ 27.7
T01 T01	140	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-36 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 36.8, geometry warning, and strain ΔE = 36.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP -0.90 · TPSA 83.7	46.3	0.50	1.7021	-1.0096	3	36.76	350.5	-0.90	83.7	5.080	0.70	0.78	0.58	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; high strain Δ 36.8
T01 T01	141	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0581 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 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 297.3 · logP -0.56 · TPSA 164.2	44.6	0.46	3.0492	-1.3735	0	29.41	297.3	-0.56	164.2	2.625	0.53	0.57	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; moderate strain Δ 29.4
T01 T01	142	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; 12 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 447.4 · logP 3.10 · TPSA 50.8	40.8	0.32	2.6664	-0.8670	2	22.03	447.4	3.10	50.8	5.041	0.65	0.59	0.74	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; moderate strain Δ 22.0
T01 T01	143	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z220539038 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.5 · logP 4.67 · TPSA 50.2	37.9	0.55	1.0872	-0.9132	7	24.72	382.5	4.67	50.2	2.776	0.43	0.49	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 24.7
T01 T01	144	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_114 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 26.6, geometry warning, and strain ΔE = 26.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.5 · logP 3.79 · TPSA 100.0	37.2	0.54	0.8704	-0.8534	10	26.55	407.5	3.79	100.0	3.477	0.55	0.69	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 26.6
T01 T01	145	5 Front 5	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; 9 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	38.2	0.41	2.1863	-0.9201	2	11.05	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; 9 clashes; 1 protein clash; 1 severe cofactor-context clash
T01 T01	146	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_29 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; 1 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 427.6 · logP 3.87 · TPSA 43.6	40.6	0.38	1.5312	-0.7974	0	31.70	427.6	3.87	43.6	4.944	0.62	0.48	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 31.7
T01 T01	147	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0624 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 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 395.5 · logP 2.16 · TPSA 144.0	41.1	0.36	3.8930	-1.2637	0	23.35	395.5	2.16	144.0	2.694	0.42	0.60	0.45	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 23.3
T01 T01	148	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; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.6 · logP 5.02 · TPSA 41.3	35.0	0.43	1.8574	-0.8689	2	14.76	411.6	5.02	41.3	4.197	0.25	0.49	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 15 clashes; 7 protein contact clashes
T01 T01	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_1 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 contact clashes, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 463.4 · logP 5.31 · TPSA 61.8	39.1	0.52	0.9905	-0.8349	3	19.73	463.4	5.31	61.8	3.257	0.20	0.58	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
T01 T01	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_235 41% of hydrophobic surface appears solvent-exposed (11/27 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; 9 clashes; 1 protein clash; moderate strain Δ 27.5, geometry warning, and strain ΔE = 27.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 445.6 · logP 3.26 · TPSA 70.1	31.8	0.44	1.6629	-0.8101	11	27.45	445.6	3.26	70.1	3.619	0.65	0.46	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 27.5
T01 T01	151	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_973 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; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.4 · logP 5.25 · TPSA 31.2	38.3	0.57	1.6732	-1.1744	9	7.39	330.4	5.25	31.2	2.976	0.50	0.47	0.47	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
T01 T01	152	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_494 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 445.3 · logP 5.62 · TPSA 68.5	37.3	0.36	2.6370	-0.8793	3	13.05	445.3	5.62	68.5	3.592	0.32	0.56	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T01 T01	153	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_192 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 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 448.7 · logP 2.23 · TPSA 35.2	42.0	0.46	1.3847	-0.8059	1	29.45	448.7	2.23	35.2	5.867	0.62	0.45	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 29.4
T01 T01	154	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_249 Hydrophobic burial looks adequate: 27% exposed (8/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein contact clash; 1 cofactor-context 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 461.7 · logP 2.29 · TPSA 29.2	35.1	0.51	0.9745	-0.7771	8	20.53	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 protein contact clash; 1 cofactor-context clash; moderate strain Δ 20.5
T01 T01	155	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_119 Hydrophobic burial looks adequate: 32% exposed (8/25 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 375.5 · logP 4.01 · TPSA 37.0	33.9	0.46	1.9050	-0.9428	8	16.95	375.5	4.01	37.0	5.008	0.46	0.57	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T01 T01	156	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC490 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; 3 cofactor-context clashes, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	33.5	0.56	0.8435	-0.8842	14	19.00	394.5	3.58	92.4	3.774	0.58	0.68	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 3 cofactor-context clashes
T01 T01	157	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_38 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 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 411.5 · logP 4.43 · TPSA 76.4	28.6	0.51	1.4983	-0.9246	14	14.16	411.5	4.43	76.4	2.061	0.40	0.44	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes
T01 T01	158	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC394 native-like contacts 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, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.5 · logP 4.30 · TPSA 108.8	34.4	0.38	2.4290	-0.8834	9	18.89	428.5	4.30	108.8	3.809	0.48	0.76	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
T01 T01	159	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_255 Hydrophobic burial looks adequate: 33% exposed (10/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein contact clash; moderate strain Δ 26.6, geometry warning, and strain ΔE = 26.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 445.7 · logP 2.38 · TPSA 12.1	32.5	0.53	0.6536	-0.7841	10	26.64	445.7	2.38	12.1	6.080	0.62	0.48	0.70	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 26.6
T01 T01	160	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57780858 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 1 protein contact 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 441.5 · logP 3.35 · TPSA 92.2	46.1	0.49	1.3488	-0.8178	3	27.01	441.5	3.35	92.2	2.888	0.58	0.66	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 1 protein contact clash; moderate strain Δ 27.0
T01 T01	161	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_45 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; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 40.5, geometry warning, and strain ΔE = 40.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 2.92 · TPSA 88.0	45.7	0.59	0.7118	-1.0099	3	40.45	346.4	2.92	88.0	2.557	0.58	0.58	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 40.5
T01 T01	162	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56781211 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 33.0, geometry warning, and strain ΔE = 33.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.4 · logP 2.41 · TPSA 100.7	43.9	0.59	1.1171	-1.0255	4	32.98	381.4	2.41	100.7	3.256	0.49	0.78	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 33.0
T01 T01	163	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_62 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; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 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	46.1	0.48	1.9683	-1.0318	2	27.91	360.8	2.50	109.6	3.099	0.58	0.61	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.9
T01 T01	164	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_48 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; 2 cofactor-context 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 366.8 · logP 3.69 · TPSA 99.6	44.8	0.53	1.6640	-1.0784	4	22.52	366.8	3.69	99.6	2.599	0.58	0.58	0.51	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 22.5
T01 T01	165	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 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 379.4 · logP 4.34 · TPSA 74.6	44.0	0.57	1.4916	-1.1142	2	26.78	379.4	4.34	74.6	2.319	0.43	0.42	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 26.8
T01 T01	166	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19023846 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; 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 481.4 · logP 2.24 · TPSA 92.6	43.1	0.37	2.3094	-0.8470	2	22.33	481.4	2.24	92.6	2.325	0.55	0.57	0.57	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 22.3
T01 T01	167	6 Front 6	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; 9 clashes; 2 protein contact clashes; high strain Δ 53.3, geometry warning, and strain ΔE = 53.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 493.1 · logP 2.48 · TPSA 87.1	42.0	0.53	0.7186	-0.7893	2	53.31	493.1	2.48	87.1	2.928	0.55	0.46	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 53.3
T01 T01	168	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_304 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 4 protein contact clashes; 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 398.6 · logP 3.81 · TPSA 32.7	41.6	0.43	1.6310	-0.9034	2	31.96	398.6	3.81	32.7	4.936	0.62	0.63	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 32.0
T01 T01	169	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_132 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; 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 415.5 · logP 1.59 · TPSA 146.0	39.7	0.30	3.2337	-0.9670	4	15.39	415.5	1.59	146.0	2.964	0.56	0.69	0.36	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
T01 T01	170	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_89 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; 2 cofactor-context clashes; high strain Δ 39.2, geometry warning, and strain ΔE = 39.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 413.9 · logP 2.92 · TPSA 82.2	37.3	0.57	0.8491	-0.8901	9	39.23	413.9	2.92	82.2	2.656	0.55	0.52	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 2 cofactor-context clashes; high strain Δ 39.2
T01 T01	171	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-41 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 39.8, geometry warning, and strain ΔE = 39.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP -1.19 · TPSA 103.9	46.1	0.50	1.9949	-1.0511	3	39.77	366.5	-1.19	103.9	5.159	0.70	0.81	0.47	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 39.8
T01 T01	172	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0626 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 1.63 · TPSA 144.0	41.7	0.46	2.8252	-1.2320	2	22.92	369.5	1.63	144.0	3.134	0.50	0.57	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 22.9
T01 T01	173	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_3 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; 1 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 363.4 · logP 2.73 · TPSA 106.0	42.3	0.43	2.6999	-1.0854	4	22.39	363.4	2.73	106.0	2.611	0.58	0.55	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.4
T01 T01	174	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0608 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 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	44.0	0.49	2.6239	-1.2605	2	27.65	341.4	0.85	144.0	2.578	0.53	0.60	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
T01 T01	175	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29700516 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein contact clash; high strain Δ 31.0, geometry warning, and strain ΔE = 31.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 491.1 · logP 3.46 · TPSA 64.2	36.7	0.55	0.6359	-0.7995	9	31.00	491.1	3.46	64.2	2.272	0.47	0.55	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; high strain Δ 31.0
T01 T01	176	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-39 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 37.8, geometry warning, and strain ΔE = 37.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.4 · logP -0.14 · TPSA 83.7	44.5	0.45	2.1833	-1.0008	3	37.81	429.4	-0.14	83.7	5.143	0.70	0.78	0.55	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 37.8
T01 T01	177	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0622 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; 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 381.5 · logP 2.01 · TPSA 145.0	41.1	0.44	2.9667	-1.2396	0	29.28	381.5	2.01	145.0	3.399	0.42	0.57	0.40	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 29.3
T01 T01	178	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_197 well-buried hydrophobics 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; moderate strain Δ 25.0, geometry warning, and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.6 · logP 3.26 · TPSA 34.0	41.5	0.40	2.0284	-0.8610	1	25.00	433.6	3.26	34.0	4.980	0.62	0.45	0.71	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 25.0
T01 T01	179	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0565 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; 3 protein clashes; 2 cofactor-context clashes; high strain Δ 33.9, geometry warning, and strain ΔE = 33.9 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	42.6	0.39	3.7791	-1.4254	0	33.94	281.3	0.15	144.2	2.469	0.53	0.57	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein clashes; 2 cofactor-context clashes; high strain Δ 33.9
T01 T01	180	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 28.3, geometry warning, and strain ΔE = 28.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.5 · logP 3.65 · TPSA 61.2	34.0	0.38	2.2286	-0.8656	6	28.34	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 28.3
T01 T01	181	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_44 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 527.2 · logP 6.33 · TPSA 73.8	38.0	0.52	1.2452	-0.9134	5	15.33	527.2	6.33	73.8	2.632	0.07	0.83	0.25	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T01 T01	182	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_37 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 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 379.9 · logP 5.06 · TPSA 32.7	32.6	0.43	2.2610	-0.9909	8	17.87	379.9	5.06	32.7	2.593	0.32	0.50	0.69	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
T01 T01	183	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18477514 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 21 clashes; 4 protein contact 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 464.5 · logP 1.99 · TPSA 98.5	33.5	0.36	2.1422	-0.7842	10	28.43	464.5	1.99	98.5	2.881	0.66	0.58	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 21 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 28.4
T01 T01	184	6 Front 6	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 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 398.6 · logP 3.81 · TPSA 32.7	37.6	0.26	3.2118	-0.8999	2	22.23	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 22.2
T01 T01	185	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_228 Hydrophobic burial looks adequate: 17% exposed (5/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein contact clash; 1 cofactor-context clash; 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 461.7 · logP 2.94 · TPSA 14.2	39.5	0.52	0.8596	-0.7916	5	21.17	461.7	2.94	14.2	4.908	0.58	0.43	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 21.2
T01 T01	186	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_491 Hydrophobic burial looks adequate: 17% exposed (4/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. 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 376.4 · logP 4.31 · TPSA 68.5	36.5	0.33	2.7307	-0.8912	4	15.51	376.4	4.31	68.5	3.454	0.43	0.55	0.68	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
T01 T01	187	6 Front 6	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; 12 clashes; 1 protein clash; 1 cofactor-context clash; 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 409.5 · logP 3.80 · TPSA 100.6	35.9	0.40	1.8941	-0.8946	9	23.54	409.5	3.80	100.6	3.704	0.66	0.69	0.61	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; moderate strain Δ 23.5
T01 T01	188	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57168363 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.6, geometry warning, and strain ΔE = 31.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.3 · logP 2.16 · TPSA 99.6	44.6	0.41	2.8817	-1.1937	2	31.57	314.3	2.16	99.6	2.621	0.58	0.69	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.6
T01 T01	189	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_73 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 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 389.4 · logP 2.67 · TPSA 105.9	42.9	0.52	1.1070	-0.8814	5	28.96	389.4	2.67	105.9	2.778	0.58	0.60	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 29.0
T01 T01	190	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_33 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; 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 459.5 · logP 2.91 · TPSA 134.8	41.8	0.37	2.2733	-0.8463	1	43.99	459.5	2.91	134.8	2.553	0.52	0.63	0.57	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 44.0
T01 T01	191	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_71 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein contact clash; 1 cofactor-context clash; 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 489.4 · logP 3.54 · TPSA 76.5	41.4	0.51	0.7855	-0.7836	4	22.15	489.4	3.54	76.5	2.450	0.44	0.54	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 22.2
T01 T01	192	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56919205 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.0, geometry warning, and strain ΔE = 35.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.8 · logP 2.91 · TPSA 79.8	41.7	0.48	2.3777	-1.2143	4	35.01	350.8	2.91	79.8	2.204	0.58	0.53	0.72	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 35.0
T01 T01	193	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_138 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; high strain Δ 40.4, geometry warning, and strain ΔE = 40.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.4 · logP 3.52 · TPSA 112.7	40.8	0.36	2.2834	-0.9771	1	40.39	416.4	3.52	112.7	2.575	0.55	0.66	0.46	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 40.4
T01 T01	194	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_88 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; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 47.8, geometry warning, and strain ΔE = 47.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 454.5 · logP 4.38 · TPSA 70.2	41.0	0.57	0.9117	-0.8332	2	47.82	454.5	4.38	70.2	2.683	0.28	0.52	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 47.8
T01 T01	195	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_87 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; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 52.0, geometry warning, and strain ΔE = 52.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.5 · logP 4.44 · TPSA 70.2	40.7	0.52	1.2358	-0.8928	2	51.99	404.5	4.44	70.2	2.414	0.43	0.47	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 52.0
T01 T01	196	7 Front 7	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; 3 protein contact clashes; high strain Δ 61.5, geometry warning, and strain ΔE = 61.5 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	40.7	0.51	1.1115	-0.8842	2	61.52	438.5	2.56	120.3	3.512	0.52	0.58	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; high strain Δ 61.5
T01 T01	197	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_128 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; 5 protein contact clashes; high strain Δ 52.7, geometry warning, and strain ΔE = 52.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 451.5 · logP 0.57 · TPSA 163.5	42.2	0.44	1.7342	-0.8024	3	52.72	451.5	0.57	163.5	3.214	0.56	0.72	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 52.7
T01 T01	198	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; 13 clashes; 1 protein clash; moderate strain Δ 27.5, geometry warning, and strain ΔE = 27.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 444.6 · logP 4.09 · TPSA 78.9	38.5	0.49	1.8375	-0.9696	5	27.51	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; 13 clashes; 1 protein clash; moderate strain Δ 27.5
T01 T01	199	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0616 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; 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 423.5 · logP 2.15 · TPSA 147.0	41.7	0.44	1.9937	-0.9577	2	34.75	423.5	2.15	147.0	2.658	0.45	0.58	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 34.8
T01 T01	200	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_102 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; 1 protein contact clash; moderate strain Δ 29.2, geometry warning, and strain ΔE = 29.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 478.0 · logP 4.40 · TPSA 72.3	36.1	0.57	0.5481	-0.8410	6	29.17	478.0	4.40	72.3	3.340	0.25	0.58	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; moderate strain Δ 29.2

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.