Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei PTR1 · T08

T. brucei PDB 6RX6

Protein: Pteridine reductase 1

Receptor context: 1 cofactors / ions kept for scoring, 0 ligand-like HETATM excluded.

Kept context: A:NAP301

Targets

each capped at 50 ligands

Best-pose candidates

643

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

T08

Native Front 1: 20

200 / 643 shortlisted

Best: OHD_TB2022_44 · score 61.1

Pareto layers observed: 10

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: Z20230911, ulfkktlib_902, OHD_TC1_127 · Dropped: OHD_TB2021_105, Z57159620, NMT-TY0621

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
T08 T08	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 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 335.2 · logP 3.13 · TPSA 91.1	61.1	0.80	-0.2091	-1.7512	0	11.94	335.2	3.13	91.1	3.167	0.58	0.79	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T08 T08	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_136 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; 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 324.4 · logP 4.39 · TPSA 59.7	58.9	0.70	-0.1318	-1.5239	1	12.75	324.4	4.39	59.7	2.289	0.73	0.66	0.59	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
T08 T08	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49719002 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; 3 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 28.3, geometry warning, and strain ΔE = 28.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 1.69 · TPSA 110.9	59.3	0.88	-0.4617	-1.9262	1	28.32	280.7	1.69	110.9	2.708	0.70	0.55	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 28.3
T08 T08	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275128596 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 255.3 · logP -0.33 · TPSA 132.1	59.1	0.66	1.0310	-1.8060	0	13.45	255.3	-0.33	132.1	4.128	0.66	0.85	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 4 cofactor-context clashes
T08 T08	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1824566179 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.10 · TPSA 70.7	58.7	0.68	-0.0253	-1.5138	1	8.02	282.3	3.10	70.7	2.159	0.73	0.60	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T08 T08	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_12 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.3 · logP -0.28 · TPSA 117.3	56.9	0.73	0.3585	-1.8026	1	16.97	250.3	-0.28	117.3	4.068	0.70	0.62	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 6 cofactor-context clashes
T08 T08	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3082 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 5 protein contact clashes; 6 cofactor-context clashes, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.2 · logP 0.90 · TPSA 128.4	58.1	0.69	0.5239	-1.6833	1	18.21	273.2	0.90	128.4	2.292	0.70	0.64	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; 6 cofactor-context clashes
T08 T08	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_93 well-buried hydrophobics, clean safety profile Details Why selected: Good 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 288.3 · logP -0.67 · TPSA 63.4	56.3	0.70	-0.0700	-1.5545	0	17.96	288.3	-0.67	63.4	5.289	0.76	0.55	0.55	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
T08 T08	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431039903 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 4 protein contact clashes; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 251.3 · logP 2.24 · TPSA 65.1	59.7	0.75	0.1086	-1.8089	0	9.66	251.3	2.24	65.1	2.896	0.73	0.57	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; 4 cofactor-context clashes
T08 T08	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_40 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein contact clashes; 7 cofactor-context clashes; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.7 · logP 2.10 · TPSA 101.6	56.1	0.77	-0.0964	-1.7869	0	22.44	287.7	2.10	101.6	2.452	0.63	0.72	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 7 cofactor-context clashes; moderate strain Δ 22.4
T08 T08	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25403962 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 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 4.45 · TPSA 61.6	55.5	0.67	0.0870	-1.4560	1	14.62	324.4	4.45	61.6	2.028	0.62	0.47	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T08 T08	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-49 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 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 274.3 · logP 3.22 · TPSA 56.7	53.8	0.72	-0.0150	-1.6100	1	8.27	274.3	3.22	56.7	2.214	0.67	0.37	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T08 T08	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_37 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 3 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 302.4 · logP 2.74 · TPSA 92.0	54.3	0.58	0.7205	-1.4526	0	9.01	302.4	2.74	92.0	3.097	0.58	0.62	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T08 T08	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_184 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 7 protein contact clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP 1.11 · TPSA 104.4	52.5	0.45	1.5627	-1.4019	0	11.58	323.4	1.11	104.4	3.199	0.70	0.70	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 7 protein contact clashes; 2 severe cofactor-context clashes
T08 T08	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19081717 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 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 364.4 · logP 3.42 · TPSA 80.1	54.5	0.70	-0.3594	-1.3858	2	12.67	364.4	3.42	80.1	2.207	0.58	0.55	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; 3 cofactor-context clashes
T08 T08	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2023_17 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.2 · logP 5.04 · TPSA 59.3	50.7	0.63	-0.1661	-1.3033	0	9.70	394.2	5.04	59.3	2.437	0.32	0.59	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T08 T08	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431036083 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 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 285.8 · logP 2.90 · TPSA 65.1	57.3	0.73	0.2896	-1.7977	1	9.55	285.8	2.90	65.1	2.941	0.73	0.53	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; 3 cofactor-context clashes
T08 T08	18	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45800144 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; 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 308.4 · logP 3.18 · TPSA 38.2	48.4	0.61	0.5419	-1.4730	2	9.48	308.4	3.18	38.2	2.847	0.55	0.48	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T08 T08	19	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-29 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score 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 273.3 · logP 3.82 · TPSA 43.8	53.4	0.69	0.1141	-1.5839	1	7.01	273.3	3.82	43.8	2.026	0.67	0.37	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T08 T08	20	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_57 strong docking, reasonable synthesis profile Details Why selected: Strong docking score and good contact coverage. Main concern: geometry warning; 3 clashes; 1 protein contact clash; 6 cofactor-context clashes; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.8 · logP 3.64 · TPSA 71.3	42.8	0.76	-0.8378	-1.4765	7	23.76	335.8	3.64	71.3	2.960	0.62	0.29	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein contact clash; 6 cofactor-context clashes; moderate strain Δ 23.8
T08 T08	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_42 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes; 1 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 296.4 · logP 1.83 · TPSA 100.3	59.6	0.73	-0.0377	-1.6180	0	22.19	296.4	1.83	100.3	2.873	0.70	0.75	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.2
T08 T08	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0307 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein contact clashes; 3 cofactor-context clashes, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.2 · logP 3.27 · TPSA 58.2	55.4	0.69	-0.0559	-1.5219	0	19.90	343.2	3.27	58.2	3.273	0.65	0.54	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; 3 cofactor-context clashes
T08 T08	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_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; 10 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 344.3 · logP 2.08 · TPSA 106.2	53.6	0.61	0.2819	-1.3699	2	11.11	344.3	2.08	106.2	4.172	0.73	0.68	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T08 T08	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0165 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein contact clashes; 9 cofactor-context clashes; high strain Δ 49.9, geometry warning, and strain ΔE = 49.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP -0.22 · TPSA 127.3	53.4	0.81	-0.4736	-1.7641	1	49.86	292.3	-0.22	127.3	3.833	0.70	0.57	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; 9 cofactor-context clashes; high strain Δ 49.9
T08 T08	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash 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	53.6	0.62	0.7995	-1.6830	1	6.17	271.3	2.23	72.7	2.818	0.73	0.43	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash
T08 T08	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_466 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; 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 3.85 · TPSA 44.8	53.3	0.58	0.4498	-1.3728	1	7.26	318.4	3.85	44.8	2.804	0.62	0.58	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; 1 cofactor-context clash
T08 T08	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z108563960 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; 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 377.4 · logP 3.39 · TPSA 91.9	52.9	0.53	0.4525	-1.1937	0	15.09	377.4	3.39	91.9	2.005	0.58	0.58	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; 1 severe cofactor-context clash
T08 T08	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2309 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein contact clashes; 2 cofactor-context 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 268.3 · logP 1.39 · TPSA 67.9	53.9	0.73	-0.2376	-1.6002	2	26.35	268.3	1.39	67.9	3.120	0.73	0.53	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 26.3
T08 T08	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_105 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 4 cofactor-context 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 284.4 · logP 2.73 · TPSA 69.7	52.1	0.57	1.0677	-1.5978	0	29.25	284.4	2.73	69.7	2.541	0.76	0.48	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 29.3
T08 T08	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57199209 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 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 266.3 · logP 2.44 · TPSA 72.2	54.2	0.69	-0.1228	-1.5866	3	7.99	266.3	2.44	72.2	1.696	0.76	0.47	0.83	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
T08 T08	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811143 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 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 423.9 · logP 3.53 · TPSA 75.3	52.5	0.52	0.4811	-1.1844	0	14.55	423.9	3.53	75.3	2.288	0.55	0.64	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; 1 cofactor-context clash
T08 T08	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 38.6, geometry warning, and strain ΔE = 38.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP 1.39 · TPSA 90.3	53.4	0.67	0.6369	-1.7625	1	38.57	279.3	1.39	90.3	3.061	0.73	0.70	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 38.6
T08 T08	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_88 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.59 · TPSA 49.2	51.4	0.63	-0.1230	-1.3962	2	25.16	331.4	3.59	49.2	2.548	0.76	0.52	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 25.2
T08 T08	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_129 well-buried hydrophobics, clean safety profile 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 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.9 · logP 1.95 · TPSA 70.8	51.4	0.52	0.7387	-1.2903	1	21.43	380.9	1.95	70.8	3.261	0.76	0.56	0.81	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 21.4
T08 T08	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1222343478 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; 1 severe cofactor-context 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 321.8 · logP 1.70 · TPSA 67.1	50.5	0.60	0.2801	-1.4829	1	27.48	321.8	1.70	67.1	3.397	0.76	0.54	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5
T08 T08	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_160 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; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.0 · logP 2.61 · TPSA 21.1	50.5	0.57	0.0319	-1.1887	0	14.86	383.0	2.61	21.1	5.793	0.65	0.58	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 4 cofactor-context clashes
T08 T08	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_43 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	57.5	0.62	0.9870	-1.6367	0	17.39	296.4	1.83	100.3	2.834	0.70	0.73	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 4 cofactor-context clashes
T08 T08	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19657014 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.8 · logP 2.83 · TPSA 85.6	50.4	0.66	0.3133	-1.4803	3	14.30	360.8	2.83	85.6	2.562	0.58	0.49	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; 1 severe cofactor-context clash
T08 T08	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49549408 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; 4 protein contact clashes; 2 severe cofactor-context 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 278.7 · logP 2.90 · TPSA 85.1	56.0	0.80	-0.4631	-1.7961	1	28.62	278.7	2.90	85.1	2.263	0.70	0.54	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 28.6
T08 T08	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_59 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein contact clashes; 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 371.4 · logP 2.53 · TPSA 103.8	50.8	0.59	0.5041	-1.3786	2	10.55	371.4	2.53	103.8	2.915	0.58	0.57	0.73	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
T08 T08	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-28 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 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 300.4 · logP 3.75 · TPSA 45.1	52.1	0.68	-0.1273	-1.4375	1	11.16	300.4	3.75	45.1	2.740	0.55	0.55	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 3 cofactor-context clashes
T08 T08	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_134 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, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 1.09 · TPSA 108.0	53.2	0.60	1.0349	-1.6939	0	19.49	286.2	1.09	108.0	3.205	0.73	0.56	0.72	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
T08 T08	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547268 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; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.3 · logP 2.70 · TPSA 74.6	47.8	0.30	3.0713	-1.5051	0	15.60	291.3	2.70	74.6	2.100	0.73	0.54	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; 2 cofactor-context clashes
T08 T08	44	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z62457426 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; 10 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 392.3 · logP 5.51 · TPSA 58.0	46.7	0.50	1.5135	-1.4689	0	9.35	392.3	5.51	58.0	1.985	0.32	0.49	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; 2 cofactor-context clashes
T08 T08	45	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55185189 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.4 · logP 1.45 · TPSA 115.4	44.5	0.45	1.6643	-1.3797	5	14.04	339.4	1.45	115.4	2.614	0.70	0.57	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T08 T08	46	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z64778788 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 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 306.4 · logP 4.36 · TPSA 42.0	54.6	0.66	-0.1682	-1.4635	0	11.76	306.4	4.36	42.0	2.082	0.62	0.48	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 1 cofactor-context clash
T08 T08	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 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	53.3	0.56	0.6928	-1.4321	1	8.89	345.3	4.33	59.2	2.872	0.62	0.67	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 cofactor-context clash
T08 T08	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107081 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 severe 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 292.3 · logP 2.64 · TPSA 76.2	53.0	0.67	0.8596	-1.8403	1	19.24	292.3	2.64	76.2	2.548	0.70	0.49	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash
T08 T08	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 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; 8 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 351.4 · logP 0.96 · TPSA 138.7	52.3	0.59	0.0521	-1.2673	3	10.90	351.4	0.96	138.7	2.689	0.63	0.74	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T08 T08	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395442 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 2.85 · TPSA 65.1	53.6	0.68	-0.1813	-1.5491	2	17.30	280.3	2.85	65.1	1.803	0.73	0.51	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 1 cofactor-context clash
T08 T08	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_163 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 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 360.3 · logP 0.43 · TPSA 126.7	52.8	0.54	0.4076	-1.2455	0	17.36	360.3	0.43	126.7	3.521	0.63	0.71	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T08 T08	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305068 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; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.8 · logP 3.74 · TPSA 102.4	51.2	0.57	0.3653	-1.3022	1	11.52	400.8	3.74	102.4	2.336	0.58	0.53	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T08 T08	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_11 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein 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 388.4 · logP 3.70 · TPSA 89.2	51.3	0.58	0.0765	-1.2088	2	10.51	388.4	3.70	89.2	2.063	0.58	0.59	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 2 cofactor-context clashes
T08 T08	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213671382 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.3 · logP 3.05 · TPSA 90.9	51.4	0.56	1.4361	-1.6189	1	10.29	308.3	3.05	90.9	2.340	0.58	0.52	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes
T08 T08	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_8 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 3 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 351.5 · logP 2.91 · TPSA 59.2	51.0	0.66	-0.3603	-1.2983	3	21.22	351.5	2.91	59.2	4.110	0.62	0.70	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 21.2
T08 T08	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1159 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 279.4 · logP 1.98 · TPSA 71.5	50.9	0.60	0.7183	-1.5430	1	16.26	279.4	1.98	71.5	3.074	0.67	0.59	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash
T08 T08	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_346 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.7 · logP 4.42 · TPSA 66.4	50.7	0.62	0.1311	-1.3806	0	16.19	401.7	4.42	66.4	2.567	0.43	0.57	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T08 T08	58	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_78 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 severe cofactor-context clash; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.3 · logP 1.46 · TPSA 110.9	54.6	0.68	0.2061	-1.6049	0	23.12	283.3	1.46	110.9	2.348	0.63	0.65	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.1
T08 T08	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z50086561 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein contact clashes; 6 cofactor-context 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 309.3 · logP -0.17 · TPSA 79.8	50.5	0.67	-0.0839	-1.4249	1	29.36	309.3	-0.17	79.8	2.213	0.67	0.44	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 6 cofactor-context clashes; moderate strain Δ 29.4
T08 T08	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28636648 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 contact clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 5.21 · TPSA 55.1	50.4	0.67	-0.4072	-1.3128	2	10.45	346.4	5.21	55.1	2.183	0.50	0.42	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; 4 cofactor-context clashes
T08 T08	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_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; 8 clashes; 4 protein contact clashes; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.3 · logP 2.61 · TPSA 83.6	49.8	0.63	0.1587	-1.4420	3	10.00	305.3	2.61	83.6	3.001	0.58	0.54	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; 6 cofactor-context clashes
T08 T08	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_41 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 32.9, geometry warning, and strain ΔE = 32.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 1.84 · TPSA 109.6	57.0	0.70	0.1608	-1.5427	0	32.90	326.4	1.84	109.6	2.866	0.70	0.65	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 32.9
T08 T08	63	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956760 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.2 · logP 4.88 · TPSA 42.4	48.2	0.62	0.3830	-1.4814	2	12.64	356.2	4.88	42.4	2.265	0.54	0.35	0.73	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
T08 T08	64	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_164 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 10 protein contact clashes; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.4 · logP 1.85 · TPSA 108.1	49.4	0.45	1.4656	-1.3441	1	17.70	338.4	1.85	108.1	3.528	0.70	0.64	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; 4 cofactor-context clashes
T08 T08	65	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56900576 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; 1 severe 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 357.4 · logP 2.90 · TPSA 103.5	51.0	0.58	0.3076	-1.2819	2	20.92	357.4	2.90	103.5	3.153	0.58	0.70	0.37	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; moderate strain Δ 20.9
T08 T08	66	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC283 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; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 277.3 · logP 3.24 · TPSA 57.2	49.4	0.45	1.8054	-1.5661	1	13.43	277.3	3.24	57.2	2.028	0.73	0.51	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes
T08 T08	67	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29395300 Hydrophobic burial looks adequate: 25% exposed (4/16 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 3 protein contact clashes; 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 328.4 · logP 2.00 · TPSA 84.8	47.4	0.71	-0.2901	-1.5111	4	30.87	328.4	2.00	84.8	3.858	0.70	0.51	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 30.9
T08 T08	68	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 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; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.2 · logP 1.99 · TPSA 131.4	48.7	0.37	2.4172	-1.4804	0	17.05	302.2	1.99	131.4	2.545	0.63	0.64	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 6 cofactor-context clashes
T08 T08	69	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_23 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein 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 276.4 · logP 3.02 · TPSA 59.2	51.5	0.51	1.3301	-1.5341	2	8.07	276.4	3.02	59.2	2.641	0.73	0.64	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 2 cofactor-context clashes
T08 T08	70	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_26 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.1 · logP 5.26 · TPSA 57.6	48.5	0.57	0.7498	-1.4434	1	10.17	433.1	5.26	57.6	2.594	0.32	0.66	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T08 T08	71	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395443 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 2.54 · TPSA 57.8	50.5	0.54	1.3095	-1.6702	2	11.49	265.3	2.54	57.8	1.837	0.73	0.51	0.76	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
T08 T08	72	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC426 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein 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 351.4 · logP 0.96 · TPSA 138.7	51.6	0.60	0.0131	-1.2749	3	11.56	351.4	0.96	138.7	2.763	0.63	0.68	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T08 T08	73	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2235811384 well-buried hydrophobics, clean safety profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 2 cofactor-context clashes; 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 325.4 · logP 1.76 · TPSA 46.8	43.7	0.40	1.7747	-1.3957	1	23.21	325.4	1.76	46.8	5.522	0.76	0.56	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 23.2
T08 T08	74	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44304365 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; 4 cofactor-context 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 340.8 · logP 3.67 · TPSA 41.6	45.2	0.33	2.4424	-1.3244	1	20.99	340.8	3.67	41.6	2.165	0.65	0.49	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; 4 cofactor-context clashes; moderate strain Δ 21.0
T08 T08	75	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395492 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 3.14 · TPSA 44.9	50.6	0.53	1.3117	-1.6359	2	11.52	264.3	3.14	44.9	1.612	0.73	0.51	0.75	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
T08 T08	76	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1980898745 Hydrophobic burial looks adequate: 22% exposed (4/18 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 0.13 · TPSA 116.8	45.6	0.54	0.4733	-1.2182	4	21.92	369.4	0.13	116.8	3.629	0.70	0.51	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.9
T08 T08	77	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2308 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 45.5, geometry warning, and strain ΔE = 45.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.2 · logP -0.64 · TPSA 94.2	49.1	0.67	0.6788	-1.7628	1	45.50	250.2	-0.64	94.2	3.608	0.73	0.44	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 45.5
T08 T08	78	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_153 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.8 · logP 1.68 · TPSA 109.9	43.6	0.28	2.8575	-1.2693	0	19.91	405.8	1.68	109.9	3.639	0.66	0.50	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash
T08 T08	79	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_45 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 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 324.4 · logP 1.15 · TPSA 117.4	42.3	0.53	1.3440	-1.4939	8	13.16	324.4	1.15	117.4	2.769	0.70	0.60	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 severe cofactor-context clash
T08 T08	80	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 342.4 · logP 4.31 · TPSA 69.9	36.9	0.17	3.6688	-1.3502	4	14.81	342.4	4.31	69.9	2.737	0.76	0.49	0.73	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
T08 T08	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.8 · logP 1.71 · TPSA 77.3	54.4	0.63	0.2675	-1.5432	0	22.43	306.8	1.71	77.3	3.937	0.70	0.76	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 22.4
T08 T08	82	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_131 well-buried hydrophobics, 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; 2 cofactor-context clashes; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 1.27 · TPSA 128.4	53.2	0.57	0.8208	-1.3101	1	29.02	393.5	1.27	128.4	3.267	0.66	0.79	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 29.0
T08 T08	83	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56833421 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; 4 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 55.2, geometry warning, and strain ΔE = 55.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.4 · logP 1.63 · TPSA 131.0	52.5	0.66	0.3649	-1.4779	0	55.22	378.4	1.63	131.0	3.109	0.66	0.73	0.27	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 55.2
T08 T08	84	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0562 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.9, geometry warning, and strain ΔE = 26.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP -0.18 · TPSA 154.3	51.0	0.64	0.0716	-1.4617	2	26.93	323.4	-0.18	154.3	3.050	0.60	0.71	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.9
T08 T08	85	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31121995 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.56 · TPSA 56.3	49.8	0.63	-0.0028	-1.3935	2	17.26	327.4	3.56	56.3	2.856	0.62	0.51	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T08 T08	86	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z71577556 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 3 protein contact clashes; 3 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.3 · logP 3.27 · TPSA 79.3	50.9	0.56	0.8588	-1.4063	1	17.04	318.3	3.27	79.3	1.786	0.58	0.45	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; 3 severe cofactor-context clashes
T08 T08	87	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_126 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; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.55 · TPSA 84.2	50.4	0.66	-0.1725	-1.3930	2	22.66	327.4	3.55	84.2	2.082	0.58	0.47	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 22.7
T08 T08	88	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.04 · TPSA 46.1	48.8	0.60	0.1319	-1.3623	1	20.85	332.4	3.04	46.1	3.155	0.62	0.44	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 20.8
T08 T08	89	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49732247 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 severe cofactor-context clash; high strain Δ 30.4, geometry warning, and strain ΔE = 30.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 1.70 · TPSA 107.9	51.1	0.45	1.7439	-1.4616	0	30.38	311.3	1.70	107.9	2.498	0.70	0.73	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 30.4
T08 T08	90	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56765438 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 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 3.45 · TPSA 87.6	48.1	0.41	1.8909	-1.3579	1	15.63	324.3	3.45	87.6	2.842	0.58	0.66	0.69	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
T08 T08	91	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16042352 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; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 3.20 · TPSA 61.1	47.6	0.53	0.8630	-1.3976	3	16.26	321.4	3.20	61.1	2.458	0.62	0.56	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 3 cofactor-context clashes
T08 T08	92	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49628846 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; 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 344.4 · logP 4.45 · TPSA 74.8	48.1	0.50	0.6409	-1.2315	3	12.04	344.4	4.45	74.8	2.226	0.62	0.60	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; 3 cofactor-context clashes
T08 T08	93	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27782817 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; 5 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 325.4 · logP 4.55 · TPSA 54.9	49.6	0.50	1.0085	-1.3459	1	11.95	325.4	4.55	54.9	1.753	0.62	0.43	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; 2 cofactor-context clashes
T08 T08	94	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2751 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 contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 2.47 · TPSA 68.4	48.5	0.53	0.4071	-1.2021	2	20.05	358.4	2.47	68.4	2.267	0.62	0.56	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 20.1
T08 T08	95	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29404181 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; 3 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 424.5 · logP 3.53 · TPSA 57.7	46.7	0.43	1.0319	-1.1066	2	12.23	424.5	3.53	57.7	2.082	0.62	0.51	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T08 T08	96	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_182 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context 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 366.4 · logP 2.33 · TPSA 102.1	46.0	0.44	1.4476	-1.3212	0	26.40	366.4	2.33	102.1	2.517	0.58	0.51	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 26.4
T08 T08	97	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55294982 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 4 cofactor-context clashes; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.3 · logP 4.81 · TPSA 78.5	47.6	0.61	-0.2364	-1.2465	1	27.27	428.3	4.81	78.5	1.948	0.43	0.54	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 cofactor-context clashes; moderate strain Δ 27.3
T08 T08	98	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK183 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash; high strain Δ 38.4, geometry warning, and strain ΔE = 38.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.8 · logP 2.76 · TPSA 79.2	46.3	0.66	-0.1845	-1.3689	3	38.40	344.8	2.76	79.2	2.641	0.58	0.47	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash; high strain Δ 38.4
T08 T08	99	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27781359 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP 2.04 · TPSA 64.0	47.0	0.49	1.5789	-1.5574	2	20.79	279.3	2.04	64.0	1.633	0.73	0.31	0.80	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; moderate strain Δ 20.8
T08 T08	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z198953488 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 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 329.4 · logP 3.69 · TPSA 70.9	47.6	0.63	-0.0912	-1.3787	4	16.15	329.4	3.69	70.9	2.937	0.62	0.55	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T08 T08	101	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213668957 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; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.8 · logP 4.77 · TPSA 82.4	45.8	0.48	0.6489	-1.1373	0	20.21	405.8	4.77	82.4	2.974	0.40	0.62	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 20.2
T08 T08	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_95 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.8 · logP 4.08 · TPSA 59.9	45.9	0.59	0.3449	-1.3915	5	12.35	326.8	4.08	59.9	2.215	0.62	0.49	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T08 T08	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31122016 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 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 4.61 · TPSA 56.3	48.3	0.60	-0.0335	-1.2780	1	13.92	375.5	4.61	56.3	2.802	0.43	0.57	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 severe cofactor-context clash
T08 T08	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56791278 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; 7 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 383.5 · logP 4.54 · TPSA 54.0	43.1	0.52	1.0392	-1.3626	1	14.88	383.5	4.54	54.0	2.346	0.37	0.44	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; 1 cofactor-context clash
T08 T08	105	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56838410 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 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 404.5 · logP 4.07 · TPSA 69.6	40.4	0.59	-0.1287	-1.2236	5	17.34	404.5	4.07	69.6	2.311	0.33	0.67	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 3 cofactor-context clashes
T08 T08	106	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_22 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.3 · logP 4.18 · TPSA 21.1	40.0	0.57	0.0929	-1.2025	1	15.79	460.3	4.18	21.1	5.357	0.20	0.47	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes
T08 T08	107	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30217191 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 6 protein contact clashes; 3 cofactor-context 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 406.5 · logP 1.50 · TPSA 93.5	40.5	0.48	0.6501	-1.1493	6	18.47	406.5	1.50	93.5	3.001	0.66	0.46	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; 3 cofactor-context clashes
T08 T08	108	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45875055 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; 3 cofactor-context 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 433.6 · logP 1.84 · TPSA 71.1	39.5	0.48	0.5890	-1.1152	6	18.53	433.6	1.84	71.1	2.193	0.67	0.49	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 3 cofactor-context clashes
T08 T08	109	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26033641 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 47.1, geometry warning, and strain ΔE = 47.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.4 · logP 1.60 · TPSA 136.6	52.0	0.57	0.5186	-1.3841	0	47.06	336.4	1.60	136.6	3.223	0.70	0.77	0.43	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; high strain Δ 47.1
T08 T08	110	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_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; 14 clashes; 3 protein contact clashes; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP 2.08 · TPSA 108.1	49.7	0.54	0.8203	-1.3193	2	18.00	350.5	2.08	108.1	3.977	0.58	0.77	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; 4 cofactor-context clashes
T08 T08	111	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_62 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; 1 severe cofactor-context clash; high strain Δ 40.1, geometry warning, and strain ΔE = 40.1 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	51.8	0.62	0.5239	-1.4561	0	40.10	360.8	2.50	109.6	3.099	0.58	0.72	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 40.1
T08 T08	112	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0772 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 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 280.3 · logP -0.55 · TPSA 153.2	47.8	0.55	1.7661	-1.8551	0	21.72	280.3	-0.55	153.2	3.061	0.53	0.74	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.7
T08 T08	113	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_168 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; 5 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 439.5 · logP 3.70 · TPSA 108.1	48.0	0.42	1.1083	-1.0780	1	16.55	439.5	3.70	108.1	2.230	0.58	0.59	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; 3 cofactor-context clashes
T08 T08	114	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z126938578 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; 4 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 2.54 · TPSA 76.6	47.3	0.44	0.9299	-1.1751	0	25.30	365.4	2.54	76.6	2.212	0.58	0.59	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 25.3
T08 T08	115	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56832158 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 4.52 · TPSA 58.0	46.3	0.54	1.0629	-1.5049	2	16.54	305.4	4.52	58.0	2.136	0.62	0.36	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes
T08 T08	116	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 severe 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 348.4 · logP 1.17 · TPSA 92.0	50.8	0.58	0.7120	-1.4506	1	39.65	348.4	1.17	92.0	3.762	0.70	0.81	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; high strain Δ 39.6
T08 T08	117	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29468078 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; 6 protein contact clashes; 4 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 337.4 · logP 2.20 · TPSA 98.0	47.1	0.56	0.4790	-1.3401	2	19.60	337.4	2.20	98.0	2.503	0.58	0.43	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; 4 cofactor-context clashes
T08 T08	118	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z226217786 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; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.4 · logP 1.01 · TPSA 100.2	46.2	0.45	0.9814	-1.1524	2	30.51	379.4	1.01	100.2	2.311	0.70	0.52	0.69	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; high strain Δ 30.5
T08 T08	119	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z166606608 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 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 352.3 · logP 2.14 · TPSA 84.6	45.5	0.52	0.8423	-1.3149	1	27.87	352.3	2.14	84.6	3.259	0.58	0.42	0.73	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 27.9
T08 T08	120	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z147200608 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 1.30 · TPSA 113.8	46.1	0.48	1.4790	-1.5128	2	24.03	301.3	1.30	113.8	2.474	0.70	0.50	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 24.0
T08 T08	121	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_93 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 3.55 · TPSA 74.2	45.8	0.49	0.4601	-1.1894	0	29.91	361.4	3.55	74.2	2.708	0.62	0.40	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 29.9
T08 T08	122	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash, 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 297.3 · logP 2.30 · TPSA 91.4	45.6	0.43	1.8651	-1.4771	2	19.67	297.3	2.30	91.4	2.229	0.70	0.47	0.64	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
T08 T08	123	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27672321 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 contact clashes; 1 cofactor-context 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 414.5 · logP 2.85 · TPSA 79.6	46.7	0.51	0.5067	-1.1744	1	24.47	414.5	2.85	79.6	2.715	0.58	0.49	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; moderate strain Δ 24.5
T08 T08	124	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1581 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; 1 severe cofactor-context clash; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 3.63 · TPSA 58.4	45.3	0.43	0.9036	-1.0760	1	25.79	400.5	3.63	58.4	2.682	0.62	0.50	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.8
T08 T08	125	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0775 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe 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 322.4 · logP 0.40 · TPSA 153.1	50.1	0.51	1.5046	-1.5794	1	22.89	322.4	0.40	153.1	2.221	0.60	0.74	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 22.9
T08 T08	126	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1025 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; 5 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 384.5 · logP 3.41 · TPSA 42.5	45.0	0.42	1.2447	-1.1317	3	16.12	384.5	3.41	42.5	3.054	0.62	0.61	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; 3 cofactor-context clashes
T08 T08	127	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31233831 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.4, geometry warning, and strain ΔE = 24.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 2.61 · TPSA 98.0	46.8	0.60	0.3900	-1.3913	4	24.36	362.5	2.61	98.0	2.249	0.58	0.57	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.4
T08 T08	128	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57781571 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; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.4 · logP 3.65 · TPSA 89.8	43.5	0.35	1.9500	-1.2193	2	14.67	366.4	3.65	89.8	2.833	0.58	0.57	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 2 severe cofactor-context clashes
T08 T08	129	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55547277 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; 1 cofactor-context 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 411.9 · logP 4.18 · TPSA 68.5	44.6	0.54	0.0810	-1.1548	1	24.70	411.9	4.18	68.5	2.370	0.40	0.49	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.7
T08 T08	130	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_188 Hydrophobic burial looks adequate: 17% exposed (4/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 4 protein contact clashes; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.5 · logP 3.18 · TPSA 72.5	43.6	0.49	0.4981	-1.0787	4	16.93	423.5	3.18	72.5	3.957	0.62	0.58	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; 4 cofactor-context clashes
T08 T08	131	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC409 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 4 cofactor-context clashes; 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 366.5 · logP 2.92 · TPSA 91.7	45.5	0.43	1.4294	-1.2778	1	23.16	366.5	2.92	91.7	3.323	0.58	0.61	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 23.2
T08 T08	132	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31199019 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.4 · logP 3.28 · TPSA 59.9	44.6	0.40	1.8214	-1.3862	1	17.85	306.4	3.28	59.9	2.588	0.62	0.47	0.80	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
T08 T08	133	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_71 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; 15 clashes; 2 protein contact clashes; 2 cofactor-context 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 327.4 · logP 4.40 · TPSA 51.1	49.0	0.49	0.7486	-1.2692	1	22.19	327.4	4.40	51.1	2.743	0.62	0.70	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 22.2
T08 T08	134	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0541 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; 8 cofactor-context 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 338.3 · logP -0.31 · TPSA 173.1	47.7	0.51	1.0566	-1.4079	1	29.33	338.3	-0.31	173.1	2.400	0.60	0.56	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 8 cofactor-context clashes; moderate strain Δ 29.3
T08 T08	135	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z48974815 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; 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 360.4 · logP 4.17 · TPSA 61.8	42.9	0.46	1.0426	-1.2384	1	17.04	360.4	4.17	61.8	2.547	0.43	0.42	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; 2 cofactor-context clashes
T08 T08	136	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3643 40% of hydrophobic surface appears solvent-exposed (4/10 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; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes; high strain Δ 34.2, geometry warning, and strain ΔE = 34.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.7 · logP -2.11 · TPSA 144.2	41.7	0.57	1.1298	-1.6490	4	34.16	304.7	-2.11	144.2	4.016	0.60	0.59	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes; high strain Δ 34.2
T08 T08	137	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK151 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash, 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 409.5 · logP 3.80 · TPSA 100.6	46.0	0.46	0.7250	-1.1311	2	18.86	409.5	3.80	100.6	3.511	0.66	0.60	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash
T08 T08	138	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK65 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.5 · logP 4.01 · TPSA 79.4	42.1	0.51	1.0426	-1.4859	5	21.14	338.5	4.01	79.4	3.189	0.70	0.58	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 21.1
T08 T08	139	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19402850 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 2 severe 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 435.5 · logP 3.78 · TPSA 97.4	41.4	0.51	0.5363	-1.1077	6	19.01	435.5	3.78	97.4	3.049	0.55	0.60	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes
T08 T08	140	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_44 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; 4 cofactor-context clashes; high strain Δ 38.2, geometry warning, and strain ΔE = 38.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.3 · logP 1.46 · TPSA 110.9	47.4	0.58	0.5491	-1.5533	0	38.18	283.3	1.46	110.9	2.406	0.63	0.66	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; 4 cofactor-context clashes; high strain Δ 38.2
T08 T08	141	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27770039 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 severe cofactor-context clash; high strain Δ 35.3, geometry warning, and strain ΔE = 35.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.0 · logP 3.09 · TPSA 60.9	41.2	0.51	0.3717	-1.1286	5	35.30	434.0	3.09	60.9	1.974	0.65	0.46	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 severe cofactor-context clash; high strain Δ 35.3
T08 T08	142	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1522 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; 4 cofactor-context clashes; 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 338.4 · logP 3.98 · TPSA 68.5	40.1	0.57	0.0057	-1.2980	6	23.64	338.4	3.98	68.5	2.822	0.62	0.50	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; 4 cofactor-context clashes; moderate strain Δ 23.6
T08 T08	143	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_158 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.5 · logP 3.08 · TPSA 37.0	39.9	0.30	2.1719	-1.2773	0	28.86	335.5	3.08	37.0	4.743	0.65	0.54	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 28.9
T08 T08	144	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56899978 42% of hydrophobic surface appears solvent-exposed (8/19 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; 2 protein contact clashes; 1 severe cofactor-context 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 349.4 · logP 3.14 · TPSA 98.9	37.8	0.63	-0.0046	-1.4036	8	18.10	349.4	3.14	98.9	3.364	0.55	0.60	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T08 T08	145	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_181 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes; high strain Δ 35.2, geometry warning, and strain ΔE = 35.2 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	45.5	0.39	1.9023	-1.3429	0	35.25	367.4	1.58	128.2	2.538	0.66	0.60	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes; high strain Δ 35.2
T08 T08	146	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_64 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash, 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 337.3 · logP 2.35 · TPSA 110.9	43.6	0.46	1.3620	-1.3846	1	18.04	337.3	2.35	110.9	2.554	0.41	0.68	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash
T08 T08	147	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29395256 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.79 · TPSA 57.8	43.8	0.49	1.4088	-1.4716	4	17.19	325.4	3.79	57.8	2.481	0.62	0.51	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T08 T08	148	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z409676128 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; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.4 · logP 3.02 · TPSA 55.3	43.2	0.36	2.3024	-1.4764	2	17.70	292.4	3.02	55.3	2.741	0.73	0.48	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T08 T08	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_45 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 3 protein contact clashes; 2 cofactor-context clashes, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.9 · logP 5.06 · TPSA 51.1	43.6	0.47	0.9318	-1.2492	1	19.45	361.9	5.06	51.1	2.783	0.32	0.70	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T08 T08	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z130192198 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; 1 cofactor-context 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 338.4 · logP 1.63 · TPSA 51.5	36.8	0.39	1.5989	-1.2743	7	23.64	338.4	1.63	51.5	3.192	0.73	0.55	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.6
T08 T08	151	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK178 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 2 cofactor-context clashes; high strain Δ 54.4, geometry warning, and strain ΔE = 54.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.5 · logP -0.23 · TPSA 97.4	46.3	0.54	0.4011	-1.2488	0	54.41	384.5	-0.23	97.4	3.677	0.70	0.59	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 2 cofactor-context clashes; high strain Δ 54.4
T08 T08	152	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1530532754 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 contact clashes; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.0 · logP 3.94 · TPSA 30.0	45.0	0.49	0.6028	-1.1997	2	18.84	404.0	3.94	30.0	2.279	0.58	0.44	0.79	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
T08 T08	153	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56770341 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 6 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 331.3 · logP 2.05 · TPSA 80.1	45.1	0.40	1.5743	-1.2923	1	13.74	331.3	2.05	80.1	2.461	0.58	0.48	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 6 protein contact clashes; 1 cofactor-context clash
T08 T08	154	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z432419296 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; 4 protein contact clashes; 4 cofactor-context clashes; high strain Δ 47.0, geometry warning, and strain ΔE = 47.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.5 · logP 3.62 · TPSA 56.4	45.0	0.53	0.4662	-1.2483	1	47.02	356.5	3.62	56.4	3.224	0.62	0.60	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 4 cofactor-context clashes; high strain Δ 47.0
T08 T08	155	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_32 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 3.10 · TPSA 80.7	44.0	0.55	0.3778	-1.2870	3	23.92	361.4	3.10	80.7	3.490	0.58	0.52	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 23.9
T08 T08	156	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44325833 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 5 protein contact clashes; 1 severe 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 328.4 · logP 4.39 · TPSA 62.1	44.4	0.48	0.9507	-1.2815	4	22.02	328.4	4.39	62.1	1.920	0.62	0.57	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.0
T08 T08	157	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_22 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; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.60 · TPSA 126.5	43.7	0.45	1.1760	-1.2279	3	28.18	418.5	1.60	126.5	3.557	0.63	0.74	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 28.2
T08 T08	158	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45635483 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; 9 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 2.43 · TPSA 106.3	44.2	0.47	0.9962	-1.3239	3	21.61	368.5	2.43	106.3	1.935	0.62	0.50	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.6
T08 T08	159	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55700194 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 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	42.3	0.35	1.8581	-1.2272	1	13.01	382.3	4.59	80.5	2.443	0.40	0.59	0.56	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
T08 T08	160	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27504791 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 cofactor-context clash; 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 400.5 · logP 1.38 · TPSA 135.0	43.1	0.35	1.9310	-1.2386	2	22.45	400.5	1.38	135.0	2.593	0.63	0.59	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.5
T08 T08	161	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_104 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context 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 326.5 · logP 3.19 · TPSA 46.1	43.5	0.51	1.1413	-1.4465	4	18.55	326.5	3.19	46.1	3.212	0.62	0.59	0.80	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
T08 T08	162	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49605089 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.71 · TPSA 135.7	42.9	0.45	0.9965	-1.1167	5	31.88	418.5	1.71	135.7	2.858	0.63	0.73	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.9
T08 T08	163	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: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; 2 cofactor-context 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 346.4 · logP 2.92 · TPSA 88.0	42.2	0.30	2.5131	-1.2589	2	19.08	346.4	2.92	88.0	2.557	0.58	0.61	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 2 cofactor-context clashes
T08 T08	164	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z92413403 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 7 protein contact clashes; 4 cofactor-context clashes, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.5 · logP 2.05 · TPSA 132.9	42.4	0.45	0.8509	-1.1253	4	18.92	430.5	2.05	132.9	2.305	0.52	0.61	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; 4 cofactor-context clashes
T08 T08	165	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0547 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 5 cofactor-context clashes; high strain Δ 30.0, geometry warning, and strain ΔE = 30.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 0.40 · TPSA 153.1	47.1	0.48	1.5463	-1.4712	1	30.00	322.4	0.40	153.1	2.242	0.60	0.55	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 5 cofactor-context clashes; high strain Δ 30.0
T08 T08	166	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31216687 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; 5 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 3.70 · TPSA 63.6	46.2	0.47	1.1133	-1.3495	1	20.32	313.4	3.70	63.6	2.047	0.62	0.45	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 20.3
T08 T08	167	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_136 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; 15 clashes; 1 protein clash; 4 cofactor-context clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 2.26 · TPSA 125.2	45.6	0.45	1.8167	-1.3248	3	18.77	400.5	2.26	125.2	3.190	0.52	0.79	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; 4 cofactor-context clashes
T08 T08	168	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 36.7, geometry warning, and strain ΔE = 36.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 2.81 · TPSA 90.3	46.6	0.53	1.0458	-1.4449	2	36.73	347.4	2.81	90.3	2.994	0.58	0.73	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; high strain Δ 36.7
T08 T08	169	6 Front 6	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: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 5 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	45.2	0.44	1.2284	-1.2817	3	15.49	326.4	2.77	106.8	3.078	0.58	0.72	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 5 cofactor-context clashes
T08 T08	170	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49597035 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; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.9 · logP 2.22 · TPSA 108.3	42.4	0.44	0.8883	-1.1070	5	15.86	437.9	2.22	108.3	2.302	0.58	0.62	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; 4 cofactor-context clashes
T08 T08	171	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28139131 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; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 4.56 · TPSA 64.1	45.6	0.53	0.8712	-1.3291	2	17.15	355.4	4.56	64.1	1.825	0.43	0.49	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes
T08 T08	172	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_7 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 5 protein contact clashes; 6 cofactor-context clashes; high strain Δ 41.2, geometry warning, and strain ΔE = 41.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 2.42 · TPSA 123.8	44.9	0.55	0.8698	-1.4505	0	41.21	360.4	2.42	123.8	2.505	0.49	0.72	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; 6 cofactor-context clashes; high strain Δ 41.2
T08 T08	173	6 Front 6	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; 7 clashes; 1 protein clash; 7 cofactor-context clashes; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.5 · logP 2.15 · TPSA 147.0	43.9	0.46	1.2973	-1.2691	1	28.17	423.5	2.15	147.0	2.658	0.45	0.56	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 7 cofactor-context clashes; moderate strain Δ 28.2
T08 T08	174	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0661 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; 5 cofactor-context clashes; high strain Δ 32.7, geometry warning, and strain ΔE = 32.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 0.83 · TPSA 136.3	45.2	0.44	1.5030	-1.3797	2	32.69	337.4	0.83	136.3	2.244	0.70	0.55	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 5 cofactor-context clashes; high strain Δ 32.7
T08 T08	175	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45762216 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; 1 cofactor-context clash; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 391.5 · logP 3.81 · TPSA 41.9	37.3	0.46	1.2314	-1.2019	5	23.12	391.5	3.81	41.9	2.815	0.55	0.43	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 23.1
T08 T08	176	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_376 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; 4 cofactor-context clashes, 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 350.5 · logP 2.08 · TPSA 108.1	44.2	0.42	1.6931	-1.3032	3	18.70	350.5	2.08	108.1	3.997	0.58	0.75	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 4 cofactor-context clashes
T08 T08	177	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56932065 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 severe cofactor-context clash; 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 376.5 · logP 1.67 · TPSA 92.0	42.9	0.57	0.1469	-1.3613	2	52.03	376.5	1.67	92.0	3.622	0.66	0.64	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 52.0
T08 T08	178	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_43 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; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.5 · logP 3.93 · TPSA 56.9	37.4	0.29	2.1415	-1.1451	5	14.35	376.5	3.93	56.9	2.052	0.62	0.50	0.73	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
T08 T08	179	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_167 Hydrophobic burial looks adequate: 32% exposed (6/19 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; 4 cofactor-context clashes; high strain Δ 45.1, geometry warning, and strain ΔE = 45.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 1.94 · TPSA 84.4	37.3	0.55	0.3822	-1.3100	6	45.13	352.4	1.94	84.4	3.959	0.70	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 4 cofactor-context clashes; high strain Δ 45.1
T08 T08	180	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_169 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; 2 cofactor-context clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.5 · logP 3.31 · TPSA 108.1	46.4	0.40	1.1890	-1.0942	1	19.38	425.5	3.31	108.1	2.209	0.58	0.57	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; 2 cofactor-context clashes
T08 T08	181	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK212 Hydrophobic burial looks adequate: 17% exposed (4/23 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	41.7	0.45	0.8404	-1.1086	4	29.92	409.5	3.80	100.6	3.610	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; 5 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 29.9
T08 T08	182	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30217254 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 5 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 404.5 · logP 2.37 · TPSA 84.3	40.5	0.52	0.5183	-1.1981	6	17.35	404.5	2.37	84.3	2.972	0.58	0.46	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; 2 cofactor-context clashes
T08 T08	183	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1011 36% of hydrophobic surface appears solvent-exposed (9/25 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; 16 clashes; 2 protein contact clashes; 1 severe cofactor-context clash, 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 415.5 · logP 2.55 · TPSA 70.8	33.4	0.43	1.0230	-1.0995	9	19.58	415.5	2.55	70.8	3.897	0.62	0.52	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T08 T08	184	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	37.8	0.22	2.9966	-1.2240	2	20.38	409.5	3.80	100.6	3.606	0.66	0.52	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; moderate strain Δ 20.4
T08 T08	185	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_121 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; 5 cofactor-context clashes; moderate strain Δ 21.1 and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 3.19 · TPSA 94.9	46.7	0.41	1.3239	-1.2636	5	21.15	388.5	3.19	94.9	3.066	0.58	0.62	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 5 clashes; 1 protein clash; 5 cofactor-context clashes; moderate strain Δ 21.1
T08 T08	186	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44831334 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; 11 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.1, geometry warning, and strain ΔE = 25.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 3.88 · TPSA 109.8	46.0	0.37	2.0584	-1.2616	1	25.06	374.4	3.88	109.8	2.539	0.55	0.76	0.30	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 11 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.1
T08 T08	187	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_132 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; 2 protein contact clashes; 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 415.5 · logP 1.59 · TPSA 146.0	45.6	0.48	0.8399	-1.1910	3	21.20	415.5	1.59	146.0	2.964	0.56	0.78	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; 2 cofactor-context clashes; moderate strain Δ 21.2
T08 T08	188	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49907521 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.81 · TPSA 62.5	44.4	0.45	1.4893	-1.4183	2	23.06	325.4	3.81	62.5	2.497	0.62	0.51	0.57	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 23.1
T08 T08	189	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56832742 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 7 protein contact clashes; 9 cofactor-context clashes; high strain Δ 55.1, geometry warning, and strain ΔE = 55.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 3.67 · TPSA 124.9	43.6	0.46	1.1090	-1.2712	0	55.07	395.5	3.67	124.9	3.373	0.58	0.70	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; 9 cofactor-context clashes; high strain Δ 55.1
T08 T08	190	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56833767 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; 9 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 336.4 · logP 3.22 · TPSA 59.5	45.2	0.41	1.5664	-1.2874	1	28.39	336.4	3.22	59.5	1.979	0.62	0.51	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 9 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 28.4
T08 T08	191	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511374 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, 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 331.4 · logP 3.44 · TPSA 75.1	43.8	0.35	2.4832	-1.4612	1	18.59	331.4	3.44	75.1	2.294	0.58	0.51	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T08 T08	192	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z608333022 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 3 cofactor-context 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 375.4 · logP 4.73 · TPSA 79.5	43.8	0.49	0.5006	-1.1401	2	29.21	375.4	4.73	79.5	1.747	0.40	0.68	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 29.2
T08 T08	193	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_52 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; 3 protein contact clashes; 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 501.4 · logP 2.30 · TPSA 107.8	42.3	0.42	1.1088	-1.0941	3	23.53	501.4	2.30	107.8	3.507	0.55	0.67	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 23.5
T08 T08	194	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223755400 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 20 clashes; 6 protein contact clashes; 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 381.4 · logP 3.86 · TPSA 85.1	45.4	0.54	1.7019	-1.5021	3	33.60	381.4	3.86	85.1	2.355	0.58	0.58	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 20 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 33.6
T08 T08	195	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_15 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 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 360.4 · logP 1.45 · TPSA 91.8	41.5	0.39	1.4433	-1.2246	2	32.79	360.4	1.45	91.8	3.478	0.70	0.55	0.56	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 32.8
T08 T08	196	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_129 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 17 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 465.5 · logP 1.06 · TPSA 154.7	43.2	0.40	1.3030	-1.0754	4	21.36	465.5	1.06	154.7	3.257	0.56	0.83	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 21.4
T08 T08	197	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20230911 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 13 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.5 · logP 3.91 · TPSA 80.9	40.7	0.41	1.4385	-1.2753	4	20.77	374.5	3.91	80.9	2.547	0.58	0.53	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 13 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 20.8
T08 T08	198	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_902 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 397.5 · logP 2.44 · TPSA 78.5	39.3	0.44	1.2656	-1.2086	4	24.59	397.5	2.44	78.5	2.329	0.55	0.52	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 16 clashes; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 24.6
T08 T08	199	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_127 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; 4 protein contact clashes; 1 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 380.3 · logP 4.76 · TPSA 79.0	39.6	0.47	0.6079	-1.1794	2	25.68	380.3	4.76	79.0	2.252	0.28	0.56	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 25.7
T08 T08	200	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_21 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; 15 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; 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 494.6 · logP 4.01 · TPSA 126.5	40.1	0.46	0.9442	-1.1468	1	26.77	494.6	4.01	126.5	3.003	0.22	0.76	0.31	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.8

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.