Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

L. major PTR1 · T05

L. major PDB 7PXX

Protein: Pteridine reductase 1

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

Kept context: A:NDP302

Targets

each capped at 50 ligands

Best-pose candidates

621

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 3 · Dropped 3

Stayed 197 of 200 legacy picks

T05

Native Front 1: 18

200 / 621 shortlisted

Best: Z871871932 · score 64.4

Pareto layers observed: 13

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

Diversity: novelty 0.45 · close analogs 0

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

Added: ulfkktlib_2971, KB_HAT_181, Z728800604 · Dropped: Z266758760, Z56983141, Z45635483

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
T05 T05	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z871871932 strong docking, well-buried hydrophobics Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 24.9 and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 179.2 · logP -3.25 · TPSA 116.2	64.4	0.88	-0.3311	-2.3581	1	24.92	179.2	-3.25	116.2	3.844	0.70	0.36	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 24.9
T05 T05	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56881232 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; 1 clash; 1 protein clash; 5 cofactor-context clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 232.3 · logP 3.25 · TPSA 65.2	63.7	0.66	0.9791	-1.7784	3	11.80	232.3	3.25	65.2	2.599	0.73	0.69	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 1 protein clash; 5 cofactor-context clashes
T05 T05	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19812785 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 2 protein clashes; 1 cofactor-context clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 253.3 · logP 0.84 · TPSA 85.8	61.2	0.60	1.6522	-1.7409	2	8.79	253.3	0.84	85.8	2.350	0.73	0.40	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 2 protein clashes; 1 cofactor-context clash
T05 T05	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z685651930 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; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 267.3 · logP 2.64 · TPSA 68.0	60.0	0.70	0.1728	-1.5179	0	11.99	267.3	2.64	68.0	2.082	0.73	0.54	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; 3 cofactor-context clashes
T05 T05	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_21 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; 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 217.3 · logP 0.64 · TPSA 88.3	59.8	0.71	0.0780	-1.7552	0	7.66	217.3	0.64	88.3	3.096	0.73	0.64	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; 1 severe cofactor-context clash
T05 T05	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3042 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 27.8, geometry warning, and strain ΔE = 27.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 182.2 · logP 0.30 · TPSA 95.4	57.7	0.94	-0.5208	-2.5283	0	27.79	182.2	0.30	95.4	3.526	0.63	0.49	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 27.8
T05 T05	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1731 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 186.2 · logP 1.43 · TPSA 63.8	58.1	0.73	0.5135	-2.0189	0	13.81	186.2	1.43	63.8	1.866	0.70	0.57	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash
T05 T05	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0139 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -0.85 · TPSA 96.7	57.1	0.66	1.2396	-1.9111	0	7.65	225.2	-0.85	96.7	3.896	0.73	0.52	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 2 protein clashes
T05 T05	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56754371 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 201.2 · logP 0.84 · TPSA 90.2	58.8	0.74	0.7249	-2.0666	1	12.80	201.2	0.84	90.2	2.353	0.73	0.58	0.53	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
T05 T05	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56766912 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; 11 clashes; 2 protein contact clashes; 5 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.3 · logP 3.96 · TPSA 40.5	55.5	0.64	0.1157	-1.4666	0	17.49	254.3	3.96	40.5	2.147	0.76	0.48	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 5 cofactor-context clashes
T05 T05	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56869443 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; 4 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.8 · logP 3.44 · TPSA 42.8	55.3	0.63	0.7772	-1.5005	1	21.27	295.8	3.44	42.8	2.677	0.76	0.57	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.3
T05 T05	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2023_23 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 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 274.3 · logP -0.36 · TPSA 106.4	55.3	0.70	0.0289	-1.4099	2	11.54	274.3	-0.36	106.4	4.033	0.73	0.57	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T05 T05	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0141 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein 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 214.2 · logP -1.13 · TPSA 107.2	56.8	0.66	1.1524	-1.9951	0	7.14	214.2	-1.13	107.2	3.846	0.73	0.56	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 2 severe cofactor-context clashes
T05 T05	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57108356 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; 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 218.2 · logP 1.69 · TPSA 70.7	55.2	0.62	0.9710	-1.7327	0	15.94	218.2	1.69	70.7	2.438	0.76	0.44	0.52	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
T05 T05	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3013 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; 8 clashes; 1 protein clash; 3 severe 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 192.2 · logP -1.21 · TPSA 111.9	55.3	0.81	0.9460	-2.4588	0	25.33	192.2	-1.21	111.9	2.777	0.67	0.45	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; 3 severe cofactor-context clashes; moderate strain Δ 25.3
T05 T05	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_118 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; 6 clashes; 2 protein clashes; 2 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 244.1 · logP 1.99 · TPSA 60.8	53.0	0.64	1.2657	-1.9724	1	18.22	244.1	1.99	60.8	3.162	0.76	0.45	0.81	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
T05 T05	17	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: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash, 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 288.3 · logP -0.67 · TPSA 63.4	47.7	0.44	2.3460	-1.3944	0	18.64	288.3	-0.67	63.4	5.289	0.76	0.50	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash
T05 T05	18	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1541758494 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.4 · logP 3.40 · TPSA 52.9	44.7	0.45	2.3511	-1.3520	5	9.87	294.4	3.40	52.9	2.671	0.76	0.50	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash
T05 T05	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56893259 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 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 216.3 · logP 2.39 · TPSA 54.5	57.0	0.65	1.2801	-1.9517	0	6.69	216.3	2.39	54.5	2.484	0.73	0.40	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 1 cofactor-context clash
T05 T05	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1719 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; 8 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 227.2 · logP 0.67 · TPSA 89.1	56.2	0.67	0.4472	-1.6379	0	9.03	227.2	0.67	89.1	2.873	0.70	0.45	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; 1 severe cofactor-context clash
T05 T05	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25102896 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: 3 protein clashes; 1 cofactor-context clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.3 · logP 1.87 · TPSA 80.9	58.9	0.53	2.2189	-1.7208	2	7.88	270.3	1.87	80.9	2.323	0.73	0.38	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	3 protein clashes; 1 cofactor-context clash
T05 T05	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0153 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 8 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -1.02 · TPSA 96.7	58.3	0.70	0.5540	-1.8575	0	9.05	225.2	-1.02	96.7	4.001	0.73	0.61	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 8 cofactor-context clashes
T05 T05	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1417 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; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 45.7, geometry warning, and strain ΔE = 45.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 180.2 · logP -1.30 · TPSA 119.2	55.1	0.92	-0.1527	-2.5049	0	45.67	180.2	-1.30	119.2	3.097	0.63	0.47	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 45.7
T05 T05	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1269163651 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 2 protein clashes; 3 severe cofactor-context clashes; high strain Δ 52.0 and strain ΔE = 52.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 208.2 · logP -4.68 · TPSA 105.6	51.7	0.71	1.3070	-2.3115	2	52.03	208.2	-4.68	105.6	5.778	0.70	0.40	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 2 protein clashes; 3 severe cofactor-context clashes; high strain Δ 52.0
T05 T05	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3115 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 2 severe 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 232.3 · logP -0.99 · TPSA 107.7	51.4	0.72	1.0148	-1.9828	2	23.15	232.3	-0.99	107.7	3.425	0.63	0.64	0.31	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 23.2
T05 T05	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2023_21 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.2 · logP 0.42 · TPSA 106.4	57.1	0.62	0.9165	-1.4856	0	10.85	329.2	0.42	106.4	3.945	0.73	0.62	0.74	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
T05 T05	27	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: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 1 severe cofactor-context clash; 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 331.4 · logP 3.59 · TPSA 49.2	45.6	0.39	3.0787	-1.4610	2	24.58	331.4	3.59	49.2	2.548	0.76	0.58	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 24.6
T05 T05	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_42 50% of hydrophobic surface appears solvent-exposed (7/14 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; 5 clashes; 1 protein contact clash; 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 293.3 · logP -0.09 · TPSA 100.6	44.9	0.72	-0.4915	-1.3840	7	27.54	293.3	-0.09	100.6	3.771	0.73	0.51	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 27.5
T05 T05	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1310 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.3 · logP 1.85 · TPSA 74.7	35.1	0.52	1.3514	-1.2556	11	18.17	308.3	1.85	74.7	2.991	0.76	0.43	0.92	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
T05 T05	30	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_19 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 231.3 · logP 1.70 · TPSA 90.7	55.8	0.63	0.9001	-1.7037	2	7.96	231.3	1.70	90.7	2.634	0.73	0.73	0.84	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
T05 T05	31	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49718975 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; 1 severe 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 264.7 · logP 1.99 · TPSA 90.6	55.6	0.67	1.7998	-2.0252	0	24.46	264.7	1.99	90.6	2.445	0.73	0.42	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 24.5
T05 T05	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_164 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 5 protein contact clashes; 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 338.4 · logP 1.85 · TPSA 108.1	56.5	0.64	0.8007	-1.4599	0	18.56	338.4	1.85	108.1	3.528	0.70	0.71	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; 1 severe cofactor-context clash
T05 T05	33	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2737721067 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.59 · TPSA 78.4	55.4	0.56	1.3209	-1.3584	0	13.56	282.3	3.59	78.4	2.360	0.70	0.54	0.69	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
T05 T05	34	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56791036 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 248.3 · logP 2.79 · TPSA 64.7	56.9	0.49	1.8942	-1.4834	0	3.96	248.3	2.79	64.7	1.829	0.73	0.72	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 2 severe cofactor-context clashes
T05 T05	35	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57337956 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.4 · logP 3.58 · TPSA 33.6	55.2	0.68	0.4788	-1.6252	1	24.00	273.4	3.58	33.6	2.240	0.73	0.49	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.0
T05 T05	36	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0412 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.3 · logP 2.08 · TPSA 81.4	53.3	0.57	1.1539	-1.4758	0	11.48	278.3	2.08	81.4	1.598	0.67	0.55	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash
T05 T05	37	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49890534 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; 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 298.4 · logP 2.88 · TPSA 73.6	54.1	0.68	-0.1986	-1.3879	1	16.43	298.4	2.88	73.6	3.084	0.73	0.48	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T05 T05	38	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29084306 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein 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 299.4 · logP 2.51 · TPSA 88.0	53.9	0.69	-0.5212	-1.3281	2	7.76	299.4	2.51	88.0	2.111	0.70	0.42	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T05 T05	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56801576 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash, 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 273.3 · logP 1.85 · TPSA 70.1	54.2	0.56	1.4829	-1.5563	0	18.14	273.3	1.85	70.1	2.297	0.73	0.54	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash
T05 T05	40	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57109255 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 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 266.3 · logP 3.40 · TPSA 50.4	53.5	0.57	1.4352	-1.5308	1	7.32	266.3	3.40	50.4	1.957	0.73	0.44	0.72	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
T05 T05	41	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1222343478 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; 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 320.8 · logP 3.12 · TPSA 67.8	52.2	0.61	0.6229	-1.3591	1	16.69	320.8	3.12	67.8	2.989	0.65	0.57	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; 3 cofactor-context clashes
T05 T05	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19086763 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.4 · logP 3.00 · TPSA 64.1	52.7	0.60	0.9604	-1.5163	0	13.85	307.4	3.00	64.1	2.855	0.65	0.48	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 2 cofactor-context clashes
T05 T05	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19809915 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 2 protein clashes; 5 cofactor-context clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.4 · logP 3.67 · TPSA 86.2	53.9	0.43	1.9688	-1.2288	3	15.05	366.4	3.67	86.2	2.566	0.70	0.56	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 2 protein clashes; 5 cofactor-context clashes
T05 T05	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57820547 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.12 · TPSA 103.3	51.8	0.69	-0.3170	-1.2818	3	18.31	394.5	3.12	103.3	2.555	0.58	0.67	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T05 T05	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275164792 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; 2 severe cofactor-context 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 321.2 · logP 2.63 · TPSA 64.3	52.0	0.67	0.1796	-1.4679	1	18.60	321.2	2.63	64.3	1.801	0.59	0.52	0.52	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; 2 severe cofactor-context clashes
T05 T05	46	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3177 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 261.3 · logP 2.16 · TPSA 59.4	52.4	0.50	2.1552	-1.6310	0	13.73	261.3	2.16	59.4	3.090	0.73	0.48	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes
T05 T05	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0428 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein contact clashes; 1 severe 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 311.4 · logP 1.93 · TPSA 79.4	50.2	0.68	-0.1463	-1.4488	3	23.46	311.4	1.93	79.4	2.238	0.73	0.40	0.94	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.5
T05 T05	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_374 36% of hydrophobic surface appears solvent-exposed (4/11 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 cofactor-context clashes, 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 267.2 · logP -1.59 · TPSA 131.5	50.3	0.70	0.8872	-1.7280	4	18.07	267.2	-1.59	131.5	4.084	0.66	0.58	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T05 T05	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18451981 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 2 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP 3.62 · TPSA 73.8	50.5	0.43	2.3826	-1.2972	4	10.57	364.5	3.62	73.8	2.527	0.62	0.45	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 2 protein clashes
T05 T05	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_16 36% of hydrophobic surface appears solvent-exposed (4/11 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; 4 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 394.1 · logP 0.21 · TPSA 106.4	49.6	0.63	0.7172	-1.4551	4	12.91	394.1	0.21	106.4	4.095	0.73	0.55	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 3 cofactor-context clashes
T05 T05	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_76 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.4 · logP 3.29 · TPSA 56.9	45.5	0.42	2.5644	-1.2674	2	5.27	316.4	3.29	56.9	3.182	0.62	0.44	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 2 cofactor-context clashes
T05 T05	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1784 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 212.2 · logP 1.50 · TPSA 63.3	46.5	0.67	0.7696	-1.7928	6	15.81	212.2	1.50	63.3	2.415	0.73	0.36	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T05 T05	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3208 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; 1 severe 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 216.2 · logP 0.49 · TPSA 122.1	42.9	0.69	0.2943	-1.7692	1	32.78	216.2	0.49	122.1	4.135	0.38	0.49	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 32.8
T05 T05	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57387493 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.4 · logP 3.47 · TPSA 55.6	43.0	0.58	0.5774	-1.1604	8	8.03	315.4	3.47	55.6	1.959	0.62	0.53	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T05 T05	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_156 36% of hydrophobic surface appears solvent-exposed (4/11 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; 4 clashes; 3 protein contact clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.1 · logP 0.36 · TPSA 106.4	49.3	0.69	-0.2188	-1.4037	4	19.17	347.1	0.36	106.4	4.097	0.73	0.52	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; 1 cofactor-context clash
T05 T05	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_88 41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 305.3 · logP 2.61 · TPSA 83.6	41.9	0.58	1.2758	-1.4405	7	6.62	305.3	2.61	83.6	3.254	0.58	0.51	0.78	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
T05 T05	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_49 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 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 317.4 · logP 2.91 · TPSA 87.6	39.1	0.46	1.9802	-1.1762	8	8.63	317.4	2.91	87.6	2.533	0.58	0.57	0.60	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
T05 T05	58	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_486 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; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 239.3 · logP 2.01 · TPSA 66.5	53.9	0.63	0.9108	-1.6104	0	25.48	239.3	2.01	66.5	2.636	0.73	0.44	0.73	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; moderate strain Δ 25.5
T05 T05	59	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_273 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 protein contact clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.7 · logP 3.24 · TPSA 63.8	54.7	0.65	0.2999	-1.4851	0	19.14	270.7	3.24	63.8	1.925	0.67	0.62	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T05 T05	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_144 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 221.3 · logP 3.61 · TPSA 33.1	52.3	0.44	2.6405	-1.6403	0	4.74	221.3	3.61	33.1	1.703	0.73	0.44	0.68	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
T05 T05	61	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z283858708 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; 2 cofactor-context clashes, geometry warning, and strain ΔE = 19.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.4 · logP 3.61 · TPSA 42.8	53.3	0.55	1.2488	-1.3891	1	19.75	283.4	3.61	42.8	1.947	0.73	0.54	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes
T05 T05	62	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107081 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; 4 cofactor-context clashes and geometry warning. 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	52.4	0.53	2.5202	-1.8495	0	15.71	292.3	2.64	76.2	2.548	0.70	0.57	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; 4 cofactor-context clashes
T05 T05	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 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 234.3 · logP 0.39 · TPSA 97.2	50.9	0.61	2.0653	-2.0546	2	9.16	234.3	0.39	97.2	2.497	0.73	0.38	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 2 cofactor-context clashes
T05 T05	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1541 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; 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 328.4 · logP 4.01 · TPSA 56.2	50.7	0.55	0.8004	-1.1313	1	16.93	328.4	4.01	56.2	2.800	0.62	0.58	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; 1 severe cofactor-context clash
T05 T05	65	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_60 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; 5 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 310.2 · logP 1.86 · TPSA 104.3	50.6	0.61	0.3482	-1.2658	2	13.52	310.2	1.86	104.3	2.889	0.58	0.60	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; 2 severe cofactor-context clashes
T05 T05	66	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC357 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 5 protein contact clashes; 1 severe 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 264.3 · logP 0.61 · TPSA 85.0	49.4	0.68	0.1141	-1.5225	4	23.49	264.3	0.61	85.0	2.772	0.70	0.53	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.5
T05 T05	67	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z754931268 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; 2 severe cofactor-context 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 229.3 · logP -0.59 · TPSA 90.4	48.8	0.62	1.3681	-1.9398	3	18.57	229.3	-0.59	90.4	3.806	0.73	0.51	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; 2 severe cofactor-context clashes
T05 T05	68	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546616194 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 44.4, geometry warning, and strain ΔE = 44.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.2 · logP -0.05 · TPSA 136.4	48.7	0.67	0.1715	-1.4768	2	44.36	287.2	-0.05	136.4	3.382	0.70	0.53	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 44.4
T05 T05	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1020745644 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 229.2 · logP 1.69 · TPSA 82.8	49.7	0.45	2.7432	-1.7256	0	12.35	229.2	1.69	82.8	2.298	0.70	0.43	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T05 T05	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0414 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; 1 severe cofactor-context clash; high strain Δ 31.1, geometry warning, and strain ΔE = 31.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 1.24 · TPSA 101.0	51.0	0.66	0.0231	-1.4071	2	31.13	292.3	1.24	101.0	1.878	0.73	0.43	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.1
T05 T05	71	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21485324 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.3 · logP 3.30 · TPSA 75.6	47.0	0.45	2.2302	-1.4138	2	8.52	294.3	3.30	75.6	2.240	0.70	0.42	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes
T05 T05	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_29 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 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.48 · TPSA 105.2	46.9	0.45	1.7271	-1.1308	2	10.17	325.4	3.48	105.2	2.719	0.58	0.60	0.54	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
T05 T05	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1824566179 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash 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	51.8	0.53	1.6310	-1.4861	1	9.67	282.3	3.10	70.7	2.159	0.73	0.44	0.56	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
T05 T05	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56786752 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; 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 269.2 · logP -1.00 · TPSA 119.3	51.6	0.52	1.7262	-1.5216	0	17.82	269.2	-1.00	119.3	3.794	0.73	0.58	0.64	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
T05 T05	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20272268 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 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 321.4 · logP 3.31 · TPSA 64.1	51.1	0.54	1.2449	-1.3709	0	10.17	321.4	3.31	64.1	2.951	0.65	0.44	0.87	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
T05 T05	76	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19005866 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; 4 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 3.31 · TPSA 64.1	49.4	0.53	1.3449	-1.3714	1	10.21	321.4	3.31	64.1	2.985	0.65	0.44	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 4 cofactor-context clashes
T05 T05	77	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_58 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; 4 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 309.3 · logP 2.47 · TPSA 91.4	48.7	0.63	0.2963	-1.3267	2	11.88	309.3	2.47	91.4	2.720	0.47	0.54	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; 2 severe cofactor-context clashes
T05 T05	78	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57841524 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 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 307.4 · logP 3.42 · TPSA 46.9	42.5	0.46	1.8569	-1.2638	5	9.15	307.4	3.42	46.9	1.861	0.62	0.45	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 1 cofactor-context clash
T05 T05	79	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z62695796 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 3 clashes; 2 protein 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 313.2 · logP 3.46 · TPSA 55.1	36.4	0.53	1.3238	-1.4039	10	6.99	313.2	3.46	55.1	2.058	0.65	0.34	0.94	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 3 cofactor-context clashes
T05 T05	80	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_86 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; 5 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 2.83 · TPSA 83.6	34.5	0.47	1.7316	-1.2611	9	9.74	337.4	2.83	83.6	3.172	0.58	0.44	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 5 cofactor-context clashes
T05 T05	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z653345210 53% of hydrophobic surface appears solvent-exposed (9/17 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; 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 337.4 · logP 2.83 · TPSA 83.6	35.2	0.47	1.6328	-1.1877	9	8.40	337.4	2.83	83.6	3.334	0.58	0.51	0.77	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
T05 T05	82	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z803081352 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 235.3 · logP -1.20 · TPSA 94.6	52.0	0.61	1.0728	-1.6994	1	22.92	235.3	-1.20	94.6	3.792	0.73	0.58	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 22.9
T05 T05	83	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0778 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; 7 protein contact 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 281.3 · logP 0.99 · TPSA 101.4	53.2	0.61	0.6102	-1.5019	0	22.21	281.3	0.99	101.4	2.362	0.73	0.45	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 22.2
T05 T05	84	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223042524 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein 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 212.2 · logP 0.62 · TPSA 86.2	51.5	0.54	2.2262	-1.9981	1	14.36	212.2	0.62	86.2	2.368	0.73	0.47	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; 1 severe cofactor-context clash
T05 T05	85	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_18 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 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 270.2 · logP 2.58 · TPSA 90.9	51.4	0.40	2.7712	-1.4564	0	6.19	270.2	2.58	90.9	2.297	0.70	0.58	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 2 cofactor-context clashes
T05 T05	86	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3174 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 clashes; 5 cofactor-context clashes; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 261.7 · logP 1.15 · TPSA 94.5	52.2	0.58	2.2744	-1.9165	0	22.50	261.7	1.15	94.5	2.653	0.63	0.71	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 5 cofactor-context clashes; moderate strain Δ 22.5
T05 T05	87	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56836330 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.2 · logP 3.25 · TPSA 85.1	48.7	0.53	1.1201	-1.3216	0	10.46	342.2	3.25	85.1	2.856	0.55	0.55	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash
T05 T05	88	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56946048 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 27.8, geometry warning, and strain ΔE = 27.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.3 · logP 3.26 · TPSA 56.0	52.3	0.57	1.0205	-1.3887	1	27.77	287.3	3.26	56.0	2.224	0.73	0.54	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; moderate strain Δ 27.8
T05 T05	89	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1300 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; 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 344.4 · logP 1.69 · TPSA 106.6	48.0	0.61	0.2918	-1.1611	4	29.32	344.4	1.69	106.6	2.903	0.70	0.61	0.75	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; moderate strain Δ 29.3
T05 T05	90	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56849319 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 266.3 · logP 2.73 · TPSA 67.5	50.9	0.50	1.6785	-1.4390	1	10.71	266.3	2.73	67.5	1.934	0.73	0.43	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 severe cofactor-context clash
T05 T05	91	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_912 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash, 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 227.2 · logP 1.50 · TPSA 78.3	48.7	0.53	1.7215	-1.6473	0	18.03	227.2	1.50	78.3	2.423	0.63	0.49	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash
T05 T05	92	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1741976658 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; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 244.2 · logP -2.85 · TPSA 124.8	49.8	0.65	0.7288	-1.7914	1	26.68	244.2	-2.85	124.8	3.484	0.66	0.53	0.44	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; moderate strain Δ 26.7
T05 T05	93	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_22 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.3 · logP 3.65 · TPSA 50.7	46.4	0.48	1.9979	-1.4734	3	15.19	268.3	3.65	50.7	2.163	0.73	0.36	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash
T05 T05	94	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18922521 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.8 · logP 2.78 · TPSA 97.7	45.5	0.43	1.9381	-1.0897	3	10.59	372.8	2.78	97.7	2.131	0.62	0.52	0.83	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
T05 T05	95	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0820 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; 7 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 310.3 · logP -0.53 · TPSA 116.2	48.9	0.44	2.0021	-1.3375	0	21.38	310.3	-0.53	116.2	2.299	0.67	0.73	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash; 7 cofactor-context clashes; moderate strain Δ 21.4
T05 T05	96	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z317384116 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 3.38 · TPSA 84.0	46.1	0.50	1.3141	-1.1192	3	15.59	352.4	3.38	84.0	2.028	0.58	0.52	0.70	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
T05 T05	97	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21490360 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 3.11 · TPSA 68.9	48.0	0.41	2.3107	-1.3331	2	7.82	297.3	3.11	68.9	2.010	0.73	0.50	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash
T05 T05	98	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_75 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; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.4 · logP 3.56 · TPSA 55.6	48.5	0.44	2.6467	-1.3958	1	10.95	301.4	3.56	55.6	2.247	0.62	0.53	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 3 cofactor-context clashes
T05 T05	99	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1162463429 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 and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein 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 242.2 · logP -1.51 · TPSA 104.5	45.5	0.57	1.5927	-1.7465	4	16.70	242.2	-1.51	104.5	3.376	0.73	0.40	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; 1 severe cofactor-context clash
T05 T05	100	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0431 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 severe cofactor-context clash; 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 306.3 · logP 1.26 · TPSA 92.3	49.0	0.60	0.4942	-1.3324	3	22.74	306.3	1.26	92.3	2.166	0.73	0.47	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.7
T05 T05	101	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0775 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; 6 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 322.4 · logP 0.40 · TPSA 153.1	48.5	0.59	0.6442	-1.3294	2	21.87	322.4	0.40	153.1	2.221	0.60	0.52	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.9
T05 T05	102	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC426 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; 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	42.1	0.46	1.7532	-1.1693	6	11.16	351.4	0.96	138.7	2.763	0.63	0.62	0.52	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
T05 T05	103	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_150 Hydrophobic burial looks adequate: 28% exposed (5/18 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein contact clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.8 · logP 1.67 · TPSA 100.6	45.5	0.57	0.4524	-1.0792	5	18.80	375.8	1.67	100.6	3.534	0.70	0.59	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T05 T05	104	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19758150 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 343.4 · logP 2.90 · TPSA 94.3	38.5	0.49	1.4710	-1.2404	8	10.59	343.4	2.90	94.3	2.177	0.58	0.52	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
T05 T05	105	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56879636 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 2.65 · TPSA 53.6	36.0	0.50	1.4375	-1.2159	8	16.82	341.4	2.65	53.6	1.812	0.59	0.44	0.84	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
T05 T05	106	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25045815 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 339.4 · logP 4.08 · TPSA 68.0	36.0	0.50	1.4775	-1.2326	10	9.46	339.4	4.08	68.0	2.089	0.62	0.47	0.71	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
T05 T05	107	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z653340682 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; 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 319.4 · logP 2.54 · TPSA 83.6	34.1	0.53	1.5191	-1.3326	11	8.03	319.4	2.54	83.6	2.598	0.58	0.44	0.77	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
T05 T05	108	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19669683 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 402.2 · logP 3.29 · TPSA 94.3	35.9	0.46	1.8969	-1.2215	9	9.63	402.2	3.29	94.3	2.013	0.55	0.52	0.66	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
T05 T05	109	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18381884 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.3 · logP 2.84 · TPSA 94.3	36.0	0.48	1.6996	-1.1906	10	10.85	337.3	2.84	94.3	1.941	0.58	0.52	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash
T05 T05	110	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1973 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 262.2 · logP 0.43 · TPSA 101.7	52.6	0.60	0.6833	-1.6462	0	18.18	262.2	0.43	101.7	2.595	0.73	0.57	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; 1 cofactor-context clash
T05 T05	111	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56897841 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.3 · logP 3.00 · TPSA 68.1	49.4	0.53	1.0737	-1.4846	1	12.31	256.3	3.00	68.1	2.271	0.73	0.36	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T05 T05	112	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56950493 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 cofactor-context clash; high strain Δ 31.0, geometry warning, and strain ΔE = 31.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.4 · logP 3.61 · TPSA 42.8	53.8	0.58	1.0467	-1.4146	0	30.97	283.4	3.61	42.8	1.949	0.73	0.54	0.75	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 31.0
T05 T05	113	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 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 279.3 · logP 1.39 · TPSA 90.3	47.9	0.58	0.7189	-1.5370	2	22.39	279.3	1.39	90.3	3.061	0.73	0.50	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 22.4
T05 T05	114	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2755722093 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.3 · logP 1.80 · TPSA 76.2	48.4	0.50	2.8906	-2.0226	1	12.08	254.3	1.80	76.2	2.598	0.73	0.33	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T05 T05	115	6 Front 6	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; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 33.2, geometry warning, and strain ΔE = 33.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.3 · logP -0.17 · TPSA 79.8	47.7	0.60	0.6525	-1.2943	1	33.16	309.3	-0.17	79.8	2.213	0.67	0.46	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 33.2
T05 T05	116	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811592 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 30.8, geometry warning, and strain ΔE = 30.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 2.47 · TPSA 92.4	45.9	0.58	0.9177	-1.1842	5	30.79	375.5	2.47	92.4	2.554	0.62	0.70	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 30.8
T05 T05	117	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16382965 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 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 353.5 · logP 2.97 · TPSA 72.7	48.6	0.51	1.2598	-1.1255	2	21.11	353.5	2.97	72.7	2.210	0.62	0.59	0.56	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 21.1
T05 T05	118	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18650921 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 2 protein clashes; 3 cofactor-context clashes; moderate strain Δ 20.6 and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.4 · logP 4.36 · TPSA 87.2	48.3	0.37	2.0852	-1.0406	3	20.63	383.4	4.36	87.2	2.556	0.51	0.64	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 2 protein clashes; 3 cofactor-context clashes; moderate strain Δ 20.6
T05 T05	119	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25399134 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 4 cofactor-context clashes, 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 310.4 · logP 3.20 · TPSA 70.7	47.2	0.49	1.6608	-1.2877	2	18.12	310.4	3.20	70.7	2.071	0.62	0.49	0.71	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
T05 T05	120	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27672470 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, 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 316.7 · logP 3.83 · TPSA 68.3	46.4	0.52	1.4673	-1.3026	3	19.57	316.7	3.83	68.3	2.112	0.62	0.51	0.79	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
T05 T05	121	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16027908 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; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.4 · logP 3.37 · TPSA 79.7	45.5	0.34	3.2732	-1.3258	2	15.01	315.4	3.37	79.7	2.248	0.70	0.55	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; 2 cofactor-context clashes
T05 T05	122	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_218 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 396.8 · logP 4.25 · TPSA 81.4	45.3	0.47	1.9127	-1.1939	0	16.14	396.8	4.25	81.4	2.214	0.40	0.45	0.70	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
T05 T05	123	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25044315 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.3 · logP 4.28 · TPSA 60.5	45.1	0.45	1.7835	-1.1913	1	15.37	385.3	4.28	60.5	2.768	0.46	0.57	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash
T05 T05	124	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21488718 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 294.3 · logP 3.30 · TPSA 75.6	50.9	0.52	1.2168	-1.3490	1	14.11	294.3	3.30	75.6	2.188	0.70	0.52	0.69	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
T05 T05	125	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 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 286.2 · logP 2.28 · TPSA 111.1	48.4	0.37	3.7308	-1.6105	0	11.81	286.2	2.28	111.1	2.375	0.66	0.51	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; 2 cofactor-context clashes
T05 T05	126	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_25 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 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 281.3 · logP 3.05 · TPSA 63.1	43.8	0.48	1.9156	-1.4853	5	11.62	281.3	3.05	63.1	2.262	0.73	0.46	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
T05 T05	127	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z966775152 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; 3 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 254.2 · logP 2.41 · TPSA 86.5	45.8	0.30	3.7609	-1.5176	0	14.61	254.2	2.41	86.5	2.109	0.70	0.47	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; 1 cofactor-context clash
T05 T05	128	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3194 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein 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 245.2 · logP 1.89 · TPSA 99.5	41.5	0.57	1.7590	-1.7534	2	23.10	245.2	1.89	99.5	4.101	0.45	0.55	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 23.1
T05 T05	129	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0566 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; 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 280.3 · logP 0.02 · TPSA 150.0	44.6	0.39	3.3656	-1.6344	0	12.48	280.3	0.02	150.0	2.318	0.53	0.52	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; 1 severe cofactor-context clash
T05 T05	130	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z51438269 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.7 · logP 1.96 · TPSA 77.1	42.8	0.28	3.7915	-1.2961	2	12.92	317.7	1.96	77.1	2.086	0.70	0.43	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; 1 cofactor-context clash
T05 T05	131	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3008 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 246.2 · logP 1.10 · TPSA 112.4	41.1	0.56	2.1175	-1.7965	2	24.92	246.2	1.10	112.4	4.188	0.45	0.54	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 24.9
T05 T05	132	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_24 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 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 282.3 · logP 2.44 · TPSA 76.0	43.2	0.47	1.9293	-1.4470	5	11.53	282.3	2.44	76.0	2.484	0.70	0.51	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
T05 T05	133	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_152 Hydrophobic burial looks adequate: 32% exposed (6/19 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; 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 389.8 · logP 1.98 · TPSA 100.6	43.2	0.56	0.6112	-1.0532	6	23.12	389.8	1.98	100.6	3.653	0.70	0.56	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.1
T05 T05	134	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1537384907 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 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 4.36 · TPSA 59.1	32.3	0.43	1.7811	-1.1332	10	11.29	344.4	4.36	59.1	2.458	0.62	0.44	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
T05 T05	135	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1515383340 50% of hydrophobic surface appears solvent-exposed (4/8 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; 5 clashes; 3 protein clashes; 1 severe 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 244.2 · logP -3.17 · TPSA 143.7	40.6	0.48	2.8244	-1.8199	4	19.90	244.2	-3.17	143.7	3.687	0.60	0.45	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; 1 severe cofactor-context clash
T05 T05	136	7 Front 7	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; 6 protein contact clashes; 7 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 271.3 · logP 2.23 · TPSA 72.7	51.3	0.56	0.6898	-1.3996	0	20.97	271.3	2.23	72.7	2.818	0.73	0.48	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; 7 cofactor-context clashes; moderate strain Δ 21.0
T05 T05	137	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2238830340 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 23.4, geometry warning, and strain ΔE = 23.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.3 · logP 2.60 · TPSA 70.9	48.2	0.49	1.6600	-1.2996	2	23.37	312.3	2.60	70.9	2.522	0.65	0.63	0.66	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; moderate strain Δ 23.4
T05 T05	138	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57000552 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 290.3 · logP 1.74 · TPSA 64.3	49.0	0.52	1.4757	-1.4486	2	17.35	290.3	1.74	64.3	2.457	0.73	0.52	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 3 cofactor-context clashes
T05 T05	139	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_69 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash; 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 283.3 · logP -2.26 · TPSA 112.2	49.2	0.57	1.2008	-1.4521	0	32.70	283.3	-2.26	112.2	4.898	0.70	0.54	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 32.7
T05 T05	140	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16588308 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 2.13 · TPSA 91.4	46.4	0.33	3.1093	-1.1415	2	16.83	365.4	2.13	91.4	2.402	0.70	0.68	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T05 T05	141	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0165 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 48.6, geometry warning, and strain ΔE = 48.6 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	48.8	0.60	1.1221	-1.5979	1	48.57	292.3	-0.22	127.3	3.833	0.70	0.67	0.51	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 48.6
T05 T05	142	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 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 325.4 · logP 3.81 · TPSA 62.5	46.5	0.53	1.1545	-1.3492	2	21.87	325.4	3.81	62.5	2.497	0.62	0.52	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 severe cofactor-context clash; moderate strain Δ 21.9
T05 T05	143	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z274534584 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 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 365.4 · logP 1.83 · TPSA 82.3	46.9	0.47	1.6371	-1.1813	1	25.78	365.4	1.83	82.3	2.160	0.70	0.42	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 severe cofactor-context clash; moderate strain Δ 25.8
T05 T05	144	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223039568 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 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.8 · logP 3.96 · TPSA 67.0	46.7	0.47	1.6314	-1.2147	2	17.39	347.8	3.96	67.0	1.941	0.62	0.49	0.69	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
T05 T05	145	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_126 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; 1 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 327.4 · logP 3.55 · TPSA 84.2	45.1	0.39	2.8377	-1.2991	1	21.90	327.4	3.55	84.2	2.082	0.58	0.52	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 21.9
T05 T05	146	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 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 305.8 · logP 2.73 · TPSA 72.7	45.4	0.34	3.3099	-1.4154	0	12.05	305.8	2.73	72.7	3.055	0.62	0.50	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 2 severe cofactor-context clashes
T05 T05	147	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19649670 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 288.3 · logP 2.59 · TPSA 83.8	48.0	0.51	1.5208	-1.4439	2	17.40	288.3	2.59	83.8	2.155	0.70	0.47	0.72	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
T05 T05	148	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC275 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.3 · logP 2.74 · TPSA 71.2	43.5	0.33	3.0555	-1.3148	2	14.33	299.3	2.74	71.2	2.156	0.73	0.44	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 3 cofactor-context clashes
T05 T05	149	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_133 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 418.4 · logP 4.03 · TPSA 84.5	44.4	0.43	1.9624	-1.0492	1	15.46	418.4	4.03	84.5	1.924	0.40	0.57	0.63	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
T05 T05	150	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC284 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 0.28 · TPSA 76.8	42.3	0.38	3.2750	-1.6012	3	17.00	263.3	0.28	76.8	2.663	0.70	0.46	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T05 T05	151	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25378902 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein 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 321.4 · logP 3.25 · TPSA 64.1	47.1	0.47	2.0162	-1.4600	1	14.28	321.4	3.25	64.1	2.875	0.65	0.48	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; 3 cofactor-context clashes
T05 T05	152	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29883830 53% of hydrophobic surface appears solvent-exposed (10/19 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; 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 356.4 · logP 0.89 · TPSA 84.9	36.6	0.50	1.0230	-1.0997	10	16.21	356.4	0.89	84.9	3.373	0.73	0.60	0.64	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
T05 T05	153	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19114457 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein 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 335.5 · logP 3.81 · TPSA 64.1	43.6	0.40	2.7488	-1.4263	2	14.48	335.5	3.81	64.1	2.914	0.65	0.48	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; 3 cofactor-context clashes
T05 T05	154	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3198 60% of hydrophobic surface is solvent-exposed (6/10 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.7 · logP 2.05 · TPSA 106.8	34.5	0.54	1.6237	-1.5669	6	20.06	273.7	2.05	106.8	3.285	0.42	0.44	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.1
T05 T05	155	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z89541367 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 2 protein 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 361.4 · logP 3.22 · TPSA 74.8	28.7	0.33	2.9409	-1.0840	12	14.30	361.4	3.22	74.8	2.697	0.62	0.60	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; 3 cofactor-context clashes
T05 T05	156	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49881375 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 34.0, geometry warning, and strain ΔE = 34.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 2.88 · TPSA 58.9	50.1	0.54	1.4903	-1.4325	1	33.95	281.3	2.88	58.9	2.295	0.73	0.53	0.59	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 34.0
T05 T05	157	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_145 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 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 355.4 · logP 2.66 · TPSA 92.7	46.4	0.48	1.0554	-1.0915	3	16.61	355.4	2.66	92.7	2.713	0.62	0.70	0.88	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
T05 T05	158	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56851176 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 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 382.5 · logP 2.28 · TPSA 80.2	46.5	0.44	1.7657	-1.1117	1	22.49	382.5	2.28	80.2	2.404	0.62	0.52	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.5
T05 T05	159	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49728513 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 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.3 · logP 2.46 · TPSA 75.7	44.8	0.45	1.7437	-1.2337	2	17.82	321.3	2.46	75.7	2.811	0.58	0.58	0.57	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
T05 T05	160	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z277559098 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; 5 cofactor-context clashes; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.87 · TPSA 107.2	47.7	0.53	1.0892	-1.4894	0	25.19	280.3	0.87	107.2	2.161	0.67	0.57	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; 5 cofactor-context clashes; moderate strain Δ 25.2
T05 T05	161	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19777521 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP 3.09 · TPSA 78.4	43.6	0.38	2.4207	-1.2825	3	17.34	296.3	3.09	78.4	2.220	0.70	0.55	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; 3 cofactor-context clashes
T05 T05	162	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_939 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; 3 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 2.84 · TPSA 67.2	41.9	0.29	2.9347	-1.0362	2	12.44	360.4	2.84	67.2	2.251	0.62	0.51	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; 3 cofactor-context clashes
T05 T05	163	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_161 Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash, 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 329.4 · logP 1.24 · TPSA 77.8	40.9	0.43	1.8864	-1.2090	5	18.48	329.4	1.24	77.8	3.675	0.73	0.53	0.89	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
T05 T05	164	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z266761848 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.8 · logP 3.53 · TPSA 79.9	42.8	0.42	1.8008	-1.1791	2	13.17	342.8	3.53	79.9	2.764	0.58	0.47	0.74	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
T05 T05	165	8 Front 8	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; 5 clashes; 3 protein clashes; 1 severe cofactor-context clash; high strain Δ 38.9, geometry warning, and strain ΔE = 38.9 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	41.5	0.31	3.8491	-1.3492	2	38.87	301.3	1.30	113.8	2.474	0.70	0.49	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; 1 severe cofactor-context clash; high strain Δ 38.9
T05 T05	166	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2382 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein 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 216.6 · logP 1.20 · TPSA 76.1	41.9	0.48	2.5594	-2.0054	2	9.79	216.6	1.20	76.1	2.466	0.67	0.33	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 3 protein clashes; 3 cofactor-context clashes
T05 T05	167	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0371 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; high strain Δ 30.8, geometry warning, and strain ΔE = 30.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP -0.68 · TPSA 170.0	44.1	0.44	2.6041	-1.5544	0	30.75	296.3	-0.68	170.0	2.520	0.53	0.62	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 30.8
T05 T05	168	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1313 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 2.56 · TPSA 76.4	41.2	0.39	2.3597	-1.1395	3	20.65	337.4	2.56	76.4	2.142	0.58	0.47	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 20.6
T05 T05	169	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_130 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.9 · logP 4.05 · TPSA 67.8	39.9	0.39	2.5989	-1.2998	2	13.88	358.9	4.05	67.8	2.831	0.43	0.47	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 1 severe cofactor-context clash
T05 T05	170	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC261 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 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 263.3 · logP 1.03 · TPSA 69.4	47.3	0.49	2.1910	-1.6427	2	21.65	263.3	1.03	69.4	2.094	0.73	0.50	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 21.7
T05 T05	171	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57000551 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; 3 cofactor-context clashes, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 288.4 · logP 2.90 · TPSA 55.1	46.3	0.48	1.5771	-1.3990	3	18.01	288.4	2.90	55.1	2.391	0.73	0.53	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 3 cofactor-context clashes
T05 T05	172	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_522 Hydrophobic burial looks adequate: 25% exposed (5/20 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 3.24 · TPSA 60.2	39.6	0.46	1.5025	-1.1587	5	17.56	319.4	3.24	60.2	3.454	0.62	0.48	0.73	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
T05 T05	173	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57213638 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 3 cofactor-context clashes; 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 364.4 · logP 3.01 · TPSA 67.7	39.3	0.54	0.5853	-1.0454	7	32.87	364.4	3.01	67.7	3.002	0.65	0.58	0.88	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; high strain Δ 32.9
T05 T05	174	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24314037 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein 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 440.5 · logP 2.46 · TPSA 96.7	38.4	0.31	3.1600	-1.0450	4	14.94	440.5	2.46	96.7	2.921	0.55	0.58	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 4 cofactor-context clashes
T05 T05	175	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614063 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein 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 368.5 · logP 2.43 · TPSA 106.3	40.5	0.35	2.6135	-1.1572	4	18.74	368.5	2.43	106.3	1.876	0.62	0.55	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T05 T05	176	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 0.96 · TPSA 138.7	44.0	0.30	3.0498	-1.0735	1	20.56	351.4	0.96	138.7	2.689	0.63	0.64	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 20.6
T05 T05	177	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56960396 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; 3 cofactor-context clashes; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.8 · logP 3.54 · TPSA 58.9	39.9	0.51	1.3441	-1.3622	6	21.34	315.8	3.54	58.9	2.415	0.62	0.49	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 21.3
T05 T05	178	8 Front 8	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; 6 clashes; 3 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 297.3 · logP 2.30 · TPSA 91.4	40.3	0.22	4.2150	-1.3374	2	13.71	297.3	2.30	91.4	2.229	0.70	0.46	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; 6 cofactor-context clashes
T05 T05	179	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57008911 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 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 314.3 · logP 1.19 · TPSA 98.7	32.8	0.35	2.5791	-1.2239	10	14.69	314.3	1.19	98.7	1.806	0.66	0.59	0.60	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
T05 T05	180	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857987 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 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 352.8 · logP 1.89 · TPSA 89.3	31.7	0.26	3.5047	-1.2071	9	16.64	352.8	1.89	89.3	1.746	0.70	0.50	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; 1 severe cofactor-context clash
T05 T05	181	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z340135168 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; 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 326.3 · logP 3.02 · TPSA 79.9	35.5	0.46	1.4264	-1.1788	8	12.51	326.3	3.02	79.9	2.757	0.58	0.49	0.76	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
T05 T05	182	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_131 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 38.3, geometry warning, and strain ΔE = 38.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.5 · logP 1.85 · TPSA 127.1	47.6	0.36	2.5301	-1.0620	0	38.30	392.5	1.85	127.1	2.529	0.66	0.83	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 38.3
T05 T05	183	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_60 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate 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 343.4 · logP 3.66 · TPSA 72.2	46.0	0.49	1.4063	-1.1807	1	29.98	343.4	3.66	72.2	3.711	0.62	0.61	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 30.0
T05 T05	184	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44425700 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP 2.21 · TPSA 77.2	46.1	0.38	2.3420	-1.2786	1	25.44	295.3	2.21	77.2	2.214	0.70	0.64	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 25.4
T05 T05	185	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2836 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 severe cofactor-context clash; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.3 · logP 2.44 · TPSA 105.8	43.1	0.43	1.6999	-1.1278	2	24.16	343.3	2.44	105.8	3.369	0.62	0.53	0.89	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 24.2
T05 T05	186	9 Front 9	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; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 28.5, geometry warning, and strain ΔE = 28.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.60 · TPSA 126.5	44.1	0.34	2.4725	-1.0020	1	28.46	418.5	1.60	126.5	3.557	0.63	0.78	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 28.5
T05 T05	187	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3138 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; 6 cofactor-context clashes; moderate strain Δ 25.0, geometry warning, and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.2 · logP -1.33 · TPSA 139.3	42.3	0.36	3.3509	-1.4594	2	25.04	304.2	-1.33	139.3	2.898	0.66	0.51	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; 6 cofactor-context clashes; moderate strain Δ 25.0
T05 T05	188	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1026 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 severe cofactor-context clash; high strain Δ 30.3, geometry warning, and strain ΔE = 30.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.4 · logP 1.85 · TPSA 101.0	47.8	0.51	1.3621	-1.3183	2	30.27	320.4	1.85	101.0	1.971	0.73	0.50	0.90	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 30.3
T05 T05	189	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_626 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; 4 cofactor-context clashes; high strain Δ 38.3, geometry warning, and strain ΔE = 38.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 1.71 · TPSA 110.9	42.8	0.38	2.3199	-1.3329	1	38.32	343.5	1.71	110.9	2.415	0.73	0.52	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 4 cofactor-context clashes; high strain Δ 38.3
T05 T05	190	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49891479 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; 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 340.4 · logP 3.34 · TPSA 79.6	41.5	0.28	3.6334	-1.1974	1	25.77	340.4	3.34	79.6	2.479	0.58	0.57	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 25.8
T05 T05	191	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30994396 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; 1 severe 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 309.3 · logP 2.38 · TPSA 83.4	41.9	0.33	3.1056	-1.2489	2	23.57	309.3	2.38	83.4	2.043	0.62	0.50	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 23.6
T05 T05	192	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_212 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; 2 cofactor-context clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 3.18 · TPSA 81.8	39.8	0.18	4.4415	-1.2169	1	26.00	348.4	3.18	81.8	2.366	0.70	0.57	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; 2 cofactor-context clashes; moderate strain Δ 26.0
T05 T05	193	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1352 Hydrophobic burial looks adequate: 28% exposed (5/18 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 38.7, geometry warning, and strain ΔE = 38.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 1.95 · TPSA 112.5	39.7	0.52	0.6210	-1.1619	5	38.68	351.4	1.95	112.5	3.327	0.70	0.57	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 38.7
T05 T05	194	9 Front 9	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; 15 clashes; 2 protein clashes; 1 severe cofactor-context clash; 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 350.5 · logP 2.08 · TPSA 108.1	40.3	0.28	3.4787	-1.1468	2	21.06	350.5	2.08	108.1	3.997	0.58	0.71	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 21.1
T05 T05	195	9 Front 9	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; 12 clashes; 3 protein clashes; 2 cofactor-context clashes; high strain Δ 30.8, geometry warning, and strain ΔE = 30.8 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	39.9	0.26	4.4060	-1.3017	2	30.76	379.4	1.01	100.2	2.311	0.70	0.49	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; 2 cofactor-context clashes; high strain Δ 30.8
T05 T05	196	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32421752 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; 2 cofactor-context clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.9 · logP 0.56 · TPSA 149.4	39.8	0.22	4.1445	-1.2393	1	19.61	403.9	0.56	149.4	1.963	0.60	0.49	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; 2 cofactor-context clashes
T05 T05	197	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2971 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 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 299.7 · logP 3.01 · TPSA 71.0	35.5	0.39	2.9855	-1.4281	2	26.31	299.7	3.01	71.0	4.722	0.48	0.48	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context clashes; moderate strain Δ 26.3
T05 T05	198	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_103 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; 5 clashes; 2 protein clashes; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 357.4 · logP 1.31 · TPSA 96.4	38.7	0.36	2.8511	-1.1838	4	27.68	357.4	1.31	96.4	3.888	0.70	0.54	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 27.7
T05 T05	199	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_181 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; 3 cofactor-context clashes; moderate strain Δ 26.1, geometry warning, and strain ΔE = 26.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 1.58 · TPSA 128.2	38.2	0.37	2.6510	-1.1650	6	26.07	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; moderate strain Δ 26.1
T05 T05	200	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z728800604 56% of hydrophobic surface appears solvent-exposed (10/18 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; 5 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 31.9 and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.5 · logP -0.86 · TPSA 122.5	34.4	0.34	2.5771	-1.1039	10	31.94	406.5	-0.86	122.5	4.699	0.63	0.55	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 5 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 31.9

Score composition ▼ show

Docking 28% · final rank, interaction-normalized score, raw docking score

Burial 18% · absolute exposed hydrophobic atom count (lower is better)

Strain 14% · strain delta, intra score, geometry sanity

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

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

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

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

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

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

Methodology ▼ show

1. Candidate definition. For each target we keep one best pose per ligand, so the shortlist is not inflated by many similar poses of the same compound.

2. Objective set. Each ligand is evaluated across docking quality, absolute nonpolar solvent exposure (`n_exposed`), conformational strain, native-like interaction similarity when a native reference exists, safety and ecotoxicology, synthesizability, and general developability indicators such as QED.

2a. SASA / burial source. `SASA: done` = cached FreeSASA metrics. `queued/running` = background worker scheduled. `failed` = worker failed. `missing` = no SASA cached yet.

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

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

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

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

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

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

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

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