Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei TR · T17

T. brucei PDB 5S9T

Protein: Trypanothione reductase

Binding site: Doorstop site

Receptor context: 2 cofactors / ions kept for scoring, 58 ligand-like HETATM excluded.

Kept context: A:FAD501, B:FAD501

Targets

each capped at 50 ligands

Best-pose candidates

596

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 6 · Dropped 6

Stayed 194 of 200 legacy picks

T17

Native Front 1: 5

200 / 596 shortlisted

Best: ulfkktlib_1191 · 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 6 · dropped 6 · stayed 194/200

Added: Z49547615, OHD_TbNat_74, Z17189141 · Dropped: OSA_Lib_232, Z31413736, OSA_Lib_244

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
T17 T17	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1191 strong docking, well-buried hydrophobics, clean safety profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 109.1 · logP 0.37 · TPSA 51.8	64.4	0.92	-1.2723	-2.8081	1	1.02	109.1	0.37	51.8	2.878	0.76	0.47	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T17 T17	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2895 strong docking, well-buried hydrophobics, clean safety profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 128.2 · logP 0.43 · TPSA 48.6	63.5	0.88	-0.5951	-2.8480	0	1.59	128.2	0.43	48.6	3.060	0.76	0.47	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T17 T17	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z281786934 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. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.3 · logP 0.89 · TPSA 81.6	58.8	0.41	2.7138	-1.2949	0	9.38	256.3	0.89	81.6	2.287	0.70	0.58	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 4 clashes; 3 protein clashes
T17 T17	4	1 Front 1 (non-dominated)	Binding Weak Geometry Suspicious Data Complete Action Inspect	5S9T well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: native-like contact pattern and well-buried hydrophobics. Main concern: Native reference ligand. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 239.2 · logP 0.03 · TPSA 80.0	53.5	0.00	-	-	2	-	239.2	0.03	80.0	2.992	0.73	1.00	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Native reference ligand
T17 T17	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2737721067 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash 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	47.1	0.51	1.8618	-1.1188	4	14.34	282.3	3.59	78.4	2.360	0.70	0.18	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T17 T17	6	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0116 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 169.2 · logP -0.67 · TPSA 87.3	51.3	0.51	2.4195	-2.0176	0	7.01	169.2	-0.67	87.3	3.716	0.73	0.47	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 3 protein clashes
T17 T17	7	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_953 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 4.90 · TPSA 49.6	49.0	0.51	0.8166	-0.9777	4	9.70	313.4	4.90	49.6	2.323	0.62	0.58	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T17 T17	8	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49615771 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 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 256.3 · logP 2.44 · TPSA 85.4	50.3	0.44	2.7041	-1.1747	1	24.24	256.3	2.44	85.4	2.378	0.73	0.48	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.2
T17 T17	9	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_402 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 25.0 and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 468.7 · logP 6.09 · TPSA 66.8	44.3	0.32	3.5124	-0.7550	6	24.96	468.7	6.09	66.8	5.417	0.40	0.73	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 25.0
T17 T17	10	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1165 well-buried hydrophobics, clean safety profile Details Why selected: Some docking support 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 218.3 · logP 0.54 · TPSA 65.7	44.1	0.44	2.9342	-1.4646	3	15.51	218.3	0.54	65.7	3.570	0.76	0.12	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T17 T17	11	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56853835 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 31.2, geometry warning, and strain ΔE = 31.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.9 · logP 4.99 · TPSA 42.8	43.8	0.51	0.6879	-1.0223	2	31.24	337.9	4.99	42.8	2.359	0.65	0.22	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 31.2
T17 T17	12	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_215 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.5 · logP 2.41 · TPSA 72.5	43.4	0.51	0.6819	-0.9937	6	15.79	314.5	2.41	72.5	3.093	0.62	0.38	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T17 T17	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_276 well-buried hydrophobics, clean safety profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.5 · logP 1.47 · TPSA 33.2	39.0	0.25	3.8605	-0.9668	0	14.89	308.5	1.47	33.2	5.143	0.76	0.25	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T17 T17	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_63 41% of hydrophobic surface appears solvent-exposed (11/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 396.6 · logP 6.26 · TPSA 37.3	39.4	0.39	2.2283	-0.7845	11	16.76	396.6	6.26	37.3	4.624	0.43	0.30	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 1 protein clash
T17 T17	15	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21488718 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash 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	50.8	0.45	1.4860	-1.0588	2	9.32	294.3	3.30	75.6	2.188	0.70	0.67	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T17 T17	16	3 Front 3	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; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 2.64 · TPSA 76.2	49.3	0.47	1.6426	-1.2095	1	15.24	292.3	2.64	76.2	2.548	0.70	0.52	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T17 T17	17	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_133 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 2.08 · TPSA 106.2	48.4	0.48	1.0358	-0.9424	2	15.96	344.3	2.08	106.2	4.172	0.73	0.57	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T17 T17	18	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0566 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash, 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 280.3 · logP 0.02 · TPSA 150.0	48.2	0.45	1.8110	-1.1778	0	18.74	280.3	0.02	150.0	2.318	0.53	0.79	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash
T17 T17	19	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49712358 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein 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 277.3 · logP 3.78 · TPSA 57.5	48.3	0.45	2.0936	-1.0698	1	19.20	277.3	3.78	57.5	2.113	0.73	0.31	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T17 T17	20	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28138665 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP 1.92 · TPSA 81.9	48.2	0.48	1.1366	-1.0280	0	26.29	295.3	1.92	81.9	1.846	0.70	0.37	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 26.3
T17 T17	21	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30168606 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.3 · logP 3.80 · TPSA 51.2	48.1	0.48	1.2735	-1.0094	1	8.52	304.3	3.80	51.2	1.621	0.62	0.35	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes
T17 T17	22	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z60744774 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.3 · logP 3.96 · TPSA 51.2	46.1	0.50	0.8959	-1.0040	1	14.52	302.3	3.96	51.2	2.092	0.62	0.26	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes
T17 T17	23	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_35 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 30.7, geometry warning, and strain ΔE = 30.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 452.0 · logP -0.00 · TPSA 62.4	44.7	0.49	1.0018	-0.7933	2	30.68	452.0	-0.00	62.4	3.797	0.73	0.30	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 30.7
T17 T17	24	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z14345629 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 478.6 · logP 4.58 · TPSA 78.3	43.6	0.50	0.8883	-0.7107	3	24.59	478.6	4.58	78.3	2.771	0.25	0.75	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 24.6
T17 T17	25	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 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 235.3 · logP -0.33 · TPSA 98.8	42.5	0.35	3.6078	-1.3222	2	16.14	235.3	-0.33	98.8	3.110	0.73	0.16	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T17 T17	26	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0781 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.3 · logP -0.53 · TPSA 116.2	41.7	0.35	3.2528	-1.0907	0	15.40	310.3	-0.53	116.2	2.366	0.67	0.21	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T17 T17	27	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614013 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein 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 312.4 · logP 1.13 · TPSA 106.3	42.4	0.34	3.1689	-1.1291	0	25.01	312.4	1.13	106.3	1.643	0.73	0.12	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 25.0
T17 T17	28	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_97 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.11 · TPSA 93.3	40.3	0.37	2.3945	-0.8326	0	13.84	410.5	4.11	93.3	2.418	0.36	0.37	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T17 T17	29	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1162 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 4.07 · TPSA 45.5	43.8	0.42	2.0407	-0.9036	2	6.48	340.4	4.07	45.5	2.826	0.62	0.25	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T17 T17	30	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1412 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 253.5 · logP 1.37 · TPSA 81.1	38.6	0.40	3.2268	-1.6165	0	20.29	253.5	1.37	81.1	3.441	0.55	0.17	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 20.3
T17 T17	31	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_22 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 459.3 · logP 5.21 · TPSA 16.5	36.2	0.49	0.9354	-0.7973	2	13.30	459.3	5.21	16.5	5.181	0.20	0.34	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes
T17 T17	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56877149 Hydrophobic burial looks adequate: 32% exposed (8/25 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 464.6 · logP 3.87 · TPSA 94.5	36.3	0.35	3.4129	-0.7494	8	16.78	464.6	3.87	94.5	3.659	0.47	0.41	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T17 T17	33	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_404 57% of hydrophobic surface appears solvent-exposed (17/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 26.8 and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 466.7 · logP 6.30 · TPSA 63.6	31.0	0.27	4.0586	-0.7779	17	26.84	466.7	6.30	63.6	5.379	0.40	0.39	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 26.8
T17 T17	34	3 Front 3	Binding Weak Geometry Bad Data Complete Action Reject	OHD_Leishmania_403 90% of hydrophobic surface is solvent-exposed (27/30 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 23.8 and strain ΔE = 23.8 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 468.7 · logP 6.09 · TPSA 66.8	21.0	0.20	4.1301	-0.6612	27	23.76	468.7	6.09	66.8	5.436	0.40	0.28	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 23.8
T17 T17	35	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18586609 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; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.5 · logP 4.67 · TPSA 75.3	48.0	0.45	1.1577	-0.8065	2	11.47	404.5	4.67	75.3	2.095	0.48	0.75	0.27	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T17 T17	36	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.2 · logP 5.05 · TPSA 57.6	46.9	0.43	2.0659	-1.0494	2	10.13	344.2	5.05	57.6	2.481	0.50	0.68	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T17 T17	37	4 Front 4	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; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 2.30 · TPSA 91.4	48.4	0.44	1.5182	-1.0890	3	12.43	297.3	2.30	91.4	2.229	0.70	0.64	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T17 T17	38	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0541 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 37.7, geometry warning, and strain ΔE = 37.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.3 · logP -0.31 · TPSA 173.1	47.4	0.48	1.1131	-0.9954	1	37.74	338.3	-0.31	173.1	2.400	0.60	0.66	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 37.7
T17 T17	39	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-35 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 241.3 · logP 1.91 · TPSA 59.5	46.2	0.44	2.1514	-1.2928	1	9.07	241.3	1.91	59.5	3.216	0.73	0.27	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T17 T17	40	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56896726 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; 5 protein contact clashes; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 443.6 · logP 2.99 · TPSA 88.6	45.1	0.46	1.3858	-0.7641	2	22.63	443.6	2.99	88.6	2.176	0.55	0.41	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; moderate strain Δ 22.6
T17 T17	41	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_445 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 38.2, geometry warning, and strain ΔE = 38.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.3 · logP 3.20 · TPSA 69.7	44.7	0.46	1.1930	-0.8097	4	38.17	428.3	3.20	69.7	3.282	0.62	0.70	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 38.2
T17 T17	42	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_285 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein contact 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 418.6 · logP 3.31 · TPSA 19.7	44.9	0.46	1.1117	-0.7193	3	25.24	418.6	3.31	19.7	5.487	0.62	0.72	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 25.2
T17 T17	43	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0875 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 20.9, geometry warning, and strain ΔE = 20.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.4 · logP 3.10 · TPSA 89.3	44.4	0.31	3.5900	-0.8765	2	20.92	366.4	3.10	89.3	1.898	0.58	0.59	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 20.9
T17 T17	44	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0576 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; 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 355.4 · logP 1.24 · TPSA 144.0	45.2	0.47	1.5324	-0.9654	1	32.76	355.4	1.24	144.0	2.575	0.50	0.70	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 32.8
T17 T17	45	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1637 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 22 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.5 · logP 3.14 · TPSA 75.6	42.2	0.37	2.2043	-0.7018	8	13.30	428.5	3.14	75.6	2.828	0.55	0.70	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 22 clashes; 3 protein contact clashes
T17 T17	46	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44848695 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.5 · logP 4.18 · TPSA 102.2	42.2	0.42	1.6376	-0.7190	4	10.34	437.5	4.18	102.2	2.378	0.36	0.62	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T17 T17	47	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56793767 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 19 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 378.4 · logP 4.55 · TPSA 66.9	41.0	0.26	4.1417	-0.8685	0	18.65	378.4	4.55	66.9	2.846	0.43	0.64	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 2 protein clashes
T17 T17	48	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_64 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 3.13 · TPSA 77.3	42.2	0.36	2.6128	-0.8183	6	11.15	418.5	3.13	77.3	2.114	0.55	0.56	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T17 T17	49	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.8 · logP 1.71 · TPSA 77.3	39.9	0.33	3.2127	-1.1889	0	19.35	306.8	1.71	77.3	3.937	0.70	0.21	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T17 T17	50	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC458 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 25.1 and strain ΔE = 25.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 453.6 · logP 4.18 · TPSA 80.4	39.3	0.20	4.7040	-0.7913	5	25.10	453.6	4.18	80.4	5.318	0.51	0.43	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 25.1
T17 T17	51	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z92021212 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact 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 474.6 · logP 4.89 · TPSA 98.8	38.9	0.47	1.3092	-0.7490	8	18.24	474.6	4.89	98.8	2.520	0.25	0.68	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes
T17 T17	52	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0626 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 1.63 · TPSA 144.0	43.2	0.48	1.2853	-0.9579	3	25.62	369.5	1.63	144.0	3.134	0.50	0.62	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 25.6
T17 T17	53	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305068 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 400.8 · logP 3.74 · TPSA 102.4	37.8	0.29	3.8312	-0.9148	6	14.03	400.8	3.74	102.4	2.336	0.58	0.34	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T17 T17	54	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_253 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 473.7 · logP 2.94 · TPSA 14.2	39.3	0.45	0.9278	-0.6512	6	20.84	473.7	2.94	14.2	4.896	0.58	0.42	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 20.8
T17 T17	55	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z123660746 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; high strain Δ 32.1, geometry warning, and strain ΔE = 32.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 1.69 · TPSA 95.7	40.0	0.22	4.0822	-0.9196	0	32.10	360.4	1.69	95.7	1.798	0.73	0.29	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; high strain Δ 32.1
T17 T17	56	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z108847942 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.5 · logP 2.80 · TPSA 90.3	39.0	0.39	2.7361	-0.9286	7	16.04	389.5	2.80	90.3	2.100	0.62	0.18	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T17 T17	57	4 Front 4	Binding Weak Geometry Bad Data Complete Action Reject	Z57676781 well-buried hydrophobics, reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; 3 cofactor-context clashes and geometry warning. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 379.3 · logP 4.77 · TPSA 56.2	35.6	0.20	4.5140	-0.9601	0	7.69	379.3	4.77	56.2	2.850	0.43	0.32	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; 3 cofactor-context clashes
T17 T17	58	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_26 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.1 · logP 5.26 · TPSA 57.6	41.3	0.35	2.8964	-1.0033	2	10.23	433.1	5.26	57.6	2.594	0.32	0.68	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T17 T17	59	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16547003 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 450.6 · logP 6.28 · TPSA 71.5	38.6	0.46	1.6444	-0.7816	6	16.94	450.6	6.28	71.5	2.321	0.11	0.73	0.24	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes
T17 T17	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0527 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes, geometry warning, and tox alerts x2. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.3 · logP 2.33 · TPSA 110.9	36.2	0.38	2.7248	-1.2313	0	16.54	276.3	2.33	110.9	2.222	0.39	0.37	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x2, Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T17 T17	61	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0368 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein clashes; moderate strain Δ 24.1, geometry warning, and strain ΔE = 24.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.14 · TPSA 138.2	37.5	0.29	4.2834	-1.2485	0	24.14	282.3	-0.14	138.2	2.663	0.60	0.22	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 4 protein clashes; moderate strain Δ 24.1
T17 T17	62	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z594284196 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 2 protein clashes; moderate strain Δ 22.4 and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 244.2 · logP -3.01 · TPSA 143.7	47.7	0.40	2.4231	-1.3377	2	22.36	244.2	-3.01	143.7	3.869	0.60	0.30	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 2 protein clashes; moderate strain Δ 22.4
T17 T17	63	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57783660 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 31.0, geometry warning, and strain ΔE = 31.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.5 · logP 1.09 · TPSA 112.2	47.8	0.44	1.4231	-0.7043	1	31.02	447.5	1.09	112.2	2.942	0.66	0.61	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 31.0
T17 T17	64	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57281539 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.7 · logP 4.12 · TPSA 69.1	48.4	0.40	2.2720	-1.0782	1	11.42	300.7	4.12	69.1	2.330	0.62	0.64	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T17 T17	65	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	46.2	0.40	1.9065	-0.9905	3	10.90	315.3	1.60	88.0	2.587	0.73	0.51	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T17 T17	66	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56763036 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 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 322.4 · logP 3.29 · TPSA 87.0	45.4	0.37	2.7169	-1.0315	1	18.67	322.4	3.29	87.0	3.616	0.73	0.48	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T17 T17	67	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1269163651 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 3 protein clashes; high strain Δ 40.0 and strain ΔE = 40.0 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	43.6	0.44	2.9633	-1.6394	6	40.04	208.2	-4.68	105.6	5.778	0.70	0.17	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 3 protein clashes; high strain Δ 40.0
T17 T17	68	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	45.4	0.40	2.3795	-1.2099	4	10.03	271.3	2.23	72.7	2.818	0.73	0.51	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T17 T17	69	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31233831 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 2.61 · TPSA 98.0	44.0	0.25	3.9906	-0.9273	2	16.22	362.5	2.61	98.0	2.249	0.58	0.71	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T17 T17	70	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK188 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 459.5 · logP 4.65 · TPSA 64.8	44.0	0.41	1.9880	-0.7691	2	17.00	459.5	4.65	64.8	2.820	0.36	0.73	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T17 T17	71	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56896655 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; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.0 · logP 5.94 · TPSA 72.5	43.3	0.42	1.9526	-0.7665	2	20.36	432.0	5.94	72.5	2.353	0.28	0.76	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 20.4
T17 T17	72	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_26 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 474.5 · logP 2.21 · TPSA 52.0	43.8	0.42	1.3300	-0.6952	1	17.55	474.5	2.21	52.0	5.794	0.62	0.59	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes
T17 T17	73	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56919893 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, geometry warning, and strain ΔE = 19.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 0.38 · TPSA 106.5	42.0	0.34	3.4586	-1.0308	4	19.28	369.5	0.38	106.5	2.672	0.70	0.36	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T17 T17	74	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_150 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; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.8 · logP 1.67 · TPSA 100.6	43.9	0.42	2.1934	-0.8675	5	23.83	375.8	1.67	100.6	3.534	0.70	0.43	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 23.8
T17 T17	75	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57233591 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.3 · logP 3.56 · TPSA 66.8	42.1	0.42	2.0032	-1.0027	6	9.45	318.3	3.56	66.8	2.297	0.73	0.17	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T17 T17	76	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_38 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.5 · logP 3.02 · TPSA 77.6	43.3	0.42	1.8153	-0.7945	1	15.64	412.5	3.02	77.6	3.038	0.58	0.32	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 5 protein contact clashes
T17 T17	77	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_302 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; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.6 · logP 3.81 · TPSA 32.7	45.6	0.43	1.5685	-0.7842	2	17.45	398.6	3.81	32.7	4.942	0.62	0.70	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes
T17 T17	78	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56775819 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 1.67 · TPSA 140.7	42.2	0.29	3.4815	-0.9251	0	28.88	364.4	1.67	140.7	2.474	0.60	0.52	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 28.9
T17 T17	79	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537946 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 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 344.4 · logP 0.95 · TPSA 106.3	43.7	0.42	2.5391	-1.1217	1	31.13	344.4	0.95	106.3	1.784	0.73	0.12	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.1
T17 T17	80	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_192 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein contact clash; high strain Δ 47.0, geometry warning, and strain ΔE = 47.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 466.6 · logP 2.20 · TPSA 96.1	41.3	0.45	0.8707	-0.6899	3	47.01	466.6	2.20	96.1	4.184	0.55	0.64	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; high strain Δ 47.0
T17 T17	81	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1508915075 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 211.2 · logP 0.44 · TPSA 103.8	41.6	0.39	3.1812	-1.4899	2	17.43	211.2	0.44	103.8	2.749	0.70	0.13	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T17 T17	82	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27077125 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 3.83 · TPSA 75.7	41.1	0.44	1.1540	-0.7866	3	25.67	416.5	3.83	75.7	2.771	0.58	0.30	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 25.7
T17 T17	83	5 Front 5	Binding Weak Geometry Bad Data Complete Action Reject	OHD_TbNat_18 well-buried hydrophobics, reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes and geometry warning. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 270.2 · logP 2.58 · TPSA 90.9	38.5	0.25	4.1093	-1.1335	3	9.30	270.2	2.58	90.9	2.297	0.70	0.17	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T17 T17	84	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_43 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 2 protein contact clashes; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 489.7 · logP 3.15 · TPSA 54.2	39.4	0.44	1.5658	-0.7135	2	23.83	489.7	3.15	54.2	5.100	0.47	0.42	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein contact clashes; moderate strain Δ 23.8
T17 T17	85	5 Front 5	Binding Weak Geometry Bad Data Complete Action Reject	Z68196981 well-buried hydrophobics, reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; high strain Δ 33.8, geometry warning, and strain ΔE = 33.8 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 408.9 · logP 3.86 · TPSA 86.7	36.8	0.17	4.7557	-0.8900	0	33.79	408.9	3.86	86.7	1.967	0.62	0.37	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 33.8
T17 T17	86	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3002 38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 4 protein contact 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 385.5 · logP 1.52 · TPSA 93.8	33.8	0.44	1.2100	-0.7713	8	19.57	385.5	1.52	93.8	4.245	0.42	0.43	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T17 T17	87	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56935963 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.5 · logP 0.90 · TPSA 101.2	45.9	0.37	2.8402	-0.8993	2	29.42	392.5	0.90	101.2	3.694	0.66	0.69	0.28	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 29.4
T17 T17	88	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z226217786 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.4 · logP 0.43 · TPSA 101.5	46.2	0.34	2.8498	-0.8219	2	20.33	380.4	0.43	101.5	3.146	0.70	0.67	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.3
T17 T17	89	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_83 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein 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 325.4 · logP 0.72 · TPSA 103.1	45.2	0.42	1.3747	-0.9367	2	33.22	325.4	0.72	103.1	3.918	0.66	0.73	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.2
T17 T17	90	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56833776 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 4.59 · TPSA 72.2	44.9	0.39	1.9955	-0.8838	1	18.95	346.4	4.59	72.2	2.032	0.62	0.42	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T17 T17	91	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_182 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.4 · logP 3.68 · TPSA 94.5	44.4	0.34	2.6593	-0.7770	2	15.19	381.4	3.68	94.5	2.488	0.58	0.59	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T17 T17	92	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546616194 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; high strain Δ 35.9, geometry warning, and strain ΔE = 35.9 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	40.9	0.41	2.6118	-1.1881	3	35.94	287.2	-0.05	136.4	3.382	0.70	0.23	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; high strain Δ 35.9
T17 T17	93	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC249 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 1.72 · TPSA 83.0	41.2	0.34	2.5617	-1.0233	1	29.41	297.3	1.72	83.0	2.860	0.73	0.31	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 29.4
T17 T17	94	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_182 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.0, geometry warning, and strain ΔE = 39.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.6 · logP 1.00 · TPSA 76.0	39.7	0.38	1.8858	-0.7683	2	38.96	431.6	1.00	76.0	3.574	0.66	0.34	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.0
T17 T17	95	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC230 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; high strain Δ 42.3, geometry warning, and strain ΔE = 42.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.5 · logP -0.32 · TPSA 88.2	39.2	0.25	3.8693	-0.8293	1	42.35	387.5	-0.32	88.2	4.278	0.70	0.52	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; high strain Δ 42.3
T17 T17	96	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1043 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 284.3 · logP 0.03 · TPSA 108.0	39.5	0.34	3.1042	-1.1039	3	24.73	284.3	0.03	108.0	3.249	0.70	0.25	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.7
T17 T17	97	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44591568 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.8, geometry warning, and strain ΔE = 37.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.9 · logP 4.79 · TPSA 96.5	39.7	0.27	2.7015	-0.7706	0	37.79	431.9	4.79	96.5	1.835	0.40	0.79	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.8
T17 T17	98	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26394837 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.4 · logP 2.08 · TPSA 94.3	40.5	0.34	2.9586	-0.8829	3	19.51	368.4	2.08	94.3	2.736	0.62	0.30	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T17 T17	99	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_303 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 6 protein contact clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.6 · logP 3.81 · TPSA 32.7	45.9	0.42	1.6947	-0.8060	2	18.43	398.6	3.81	32.7	4.932	0.62	0.75	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes
T17 T17	100	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1053 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.0, geometry warning, and strain ΔE = 33.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.7 · logP -1.07 · TPSA 113.0	39.3	0.39	2.7229	-1.1931	4	33.05	286.7	-1.07	113.0	3.901	0.73	0.22	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.0
T17 T17	101	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_304 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein 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 398.6 · logP 3.81 · TPSA 32.7	44.6	0.35	2.4813	-0.7521	1	23.37	398.6	3.81	32.7	4.936	0.62	0.76	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 23.4
T17 T17	102	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_17 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.13 · TPSA 123.8	38.8	0.34	2.9294	-0.8433	5	22.36	400.5	1.13	123.8	3.166	0.63	0.34	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.4
T17 T17	103	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31238000 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 442.6 · logP 2.43 · TPSA 96.6	38.5	0.22	4.2373	-0.7758	1	21.95	442.6	2.43	96.6	2.263	0.55	0.39	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 22.0
T17 T17	104	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_86 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 420.5 · logP 3.12 · TPSA 126.1	37.2	0.36	2.4644	-0.7938	7	15.42	420.5	3.12	126.1	3.140	0.52	0.39	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T17 T17	105	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_89 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 38.0, geometry warning, and strain ΔE = 38.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.7 · logP 0.57 · TPSA 41.2	37.6	0.37	2.7518	-0.6975	13	38.01	462.7	0.57	41.2	5.719	0.70	0.79	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 38.0
T17 T17	106	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0617 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.0, geometry warning, and strain ΔE = 32.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.5 · logP 1.87 · TPSA 144.0	42.4	0.43	1.7249	-0.9016	3	31.98	383.5	1.87	144.0	2.633	0.50	0.70	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.0
T17 T17	107	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_197 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.6 · logP 1.84 · TPSA 35.2	37.7	0.31	2.6810	-0.6965	3	25.29	434.6	1.84	35.2	5.904	0.73	0.34	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 25.3
T17 T17	108	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45901653 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 488.9 · logP 3.48 · TPSA 52.6	34.7	0.39	2.2511	-0.8654	7	13.99	488.9	3.48	52.6	2.143	0.44	0.29	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 1 protein clash
T17 T17	109	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1639 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 4 protein contact clashes, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 448.5 · logP 4.59 · TPSA 75.2	38.8	0.39	1.8087	-0.6573	6	19.49	448.5	4.59	75.2	2.683	0.40	0.57	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 4 protein contact clashes
T17 T17	110	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_277 43% of hydrophobic surface appears solvent-exposed (13/30 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; 14 clashes; 2 protein contact clashes; high strain Δ 32.4, geometry warning, and strain ΔE = 32.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.7 · logP 1.43 · TPSA 24.2	35.7	0.44	1.3403	-0.6694	13	32.42	462.7	1.43	24.2	5.688	0.70	0.51	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 32.4
T17 T17	111	6 Front 6	Binding Weak Geometry Bad Data Complete Action Reject	NMT-TY0819 reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 352.4 · logP -0.16 · TPSA 119.3	36.4	0.22	4.4370	-0.9482	7	18.07	352.4	-0.16	119.3	2.218	0.73	0.25	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T17 T17	112	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z89541367 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.6, geometry warning, and strain ΔE = 27.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 3.22 · TPSA 74.8	48.7	0.36	2.4363	-0.8494	1	27.60	361.4	3.22	74.8	2.697	0.62	0.94	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.6
T17 T17	113	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1155 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein clashes; high strain Δ 30.9, geometry warning, and strain ΔE = 30.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 2.15 · TPSA 106.9	43.5	0.32	3.6245	-0.8587	2	30.95	355.4	2.15	106.9	2.856	0.58	0.61	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes; high strain Δ 30.9
T17 T17	114	7 Front 7	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; 11 clashes; 1 protein clash; moderate strain Δ 24.3, geometry warning, and strain ΔE = 24.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.60 · TPSA 126.5	43.2	0.34	2.6761	-0.7819	3	24.28	418.5	1.60	126.5	3.557	0.63	0.69	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.3
T17 T17	115	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_41 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 1.84 · TPSA 109.6	43.5	0.23	4.1877	-0.9274	3	27.33	326.4	1.84	109.6	2.866	0.70	0.79	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 27.3
T17 T17	116	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49620451 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 3.51 · TPSA 102.5	45.0	0.28	3.8795	-0.8357	2	27.05	360.4	3.51	102.5	2.496	0.58	0.79	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 27.0
T17 T17	117	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_56 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 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 461.6 · logP 1.28 · TPSA 92.4	41.0	0.32	2.7455	-0.6701	3	24.54	461.6	1.28	92.4	3.938	0.66	0.47	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 24.5
T17 T17	118	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_128 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 2.21 · TPSA 87.6	40.8	0.33	3.0290	-1.0632	1	19.93	300.4	2.21	87.6	2.809	0.58	0.34	0.75	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
T17 T17	119	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1157834224 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.5 · logP 4.16 · TPSA 82.7	41.0	0.37	1.8863	-0.8437	2	22.65	384.5	4.16	82.7	2.584	0.40	0.71	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 22.6
T17 T17	120	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_55 well-buried hydrophobics 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 340.8 · logP 3.44 · TPSA 56.9	39.0	0.23	4.0847	-0.9745	2	14.67	340.8	3.44	56.9	3.344	0.62	0.46	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T17 T17	121	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_38 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; 6 protein contact clashes; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.8 · logP 4.40 · TPSA 88.0	38.4	0.39	1.6054	-0.8304	7	29.88	393.8	4.40	88.0	2.507	0.40	0.77	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 29.9
T17 T17	122	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.04 · TPSA 46.1	37.5	0.21	4.8114	-1.0190	1	20.83	332.4	3.04	46.1	3.155	0.62	0.33	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 20.8
T17 T17	123	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1615 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 40.1, geometry warning, and strain ΔE = 40.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.5 · logP 3.14 · TPSA 81.4	39.9	0.36	2.3690	-0.6854	7	40.09	438.5	3.14	81.4	3.497	0.58	0.70	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 40.1
T17 T17	124	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_71 Hydrophobic burial looks adequate: 33% exposed (10/30 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 37.4 and strain ΔE = 37.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 504.7 · logP 4.00 · TPSA 118.2	36.2	0.29	3.1616	-0.6427	10	37.41	504.7	4.00	118.2	5.238	0.51	0.32	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 6 clashes; 2 protein clashes; high strain Δ 37.4
T17 T17	125	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.0, geometry warning, and strain ΔE = 37.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 1.17 · TPSA 92.0	38.8	0.33	3.1832	-0.9647	7	36.97	348.4	1.17	92.0	3.762	0.70	0.56	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.0
T17 T17	126	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC392 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.5 · logP 4.30 · TPSA 108.8	36.0	0.34	2.6315	-0.8373	4	17.86	428.5	4.30	108.8	3.823	0.48	0.37	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T17 T17	127	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56853873 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 2.68 · TPSA 80.2	37.0	0.34	2.6135	-0.8089	7	19.38	416.5	2.68	80.2	2.238	0.55	0.31	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T17 T17	128	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857952 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 27.6, geometry warning, and strain ΔE = 27.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 1.24 · TPSA 98.5	36.8	0.24	3.4320	-0.9620	3	27.60	348.4	1.24	98.5	1.743	0.70	0.30	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 27.6
T17 T17	129	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z199054106 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; 6 protein contact clashes; high strain Δ 40.1, geometry warning, and strain ΔE = 40.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.5 · logP 6.58 · TPSA 57.4	36.4	0.39	1.5343	-0.7766	4	40.11	392.5	6.58	57.4	2.359	0.28	0.64	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 40.1
T17 T17	130	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_35 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein clashes; moderate strain Δ 26.6, geometry warning, and strain ΔE = 26.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.2 · logP 0.51 · TPSA 136.4	38.5	0.26	3.9347	-1.1809	2	26.62	301.2	0.51	136.4	3.504	0.66	0.47	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein clashes; moderate strain Δ 26.6
T17 T17	131	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_170 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.4 · logP 4.21 · TPSA 67.0	34.0	0.21	4.2253	-0.8306	2	14.29	383.4	4.21	67.0	3.106	0.43	0.34	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T17 T17	132	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19222909 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 6 protein contact clashes, 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 450.6 · logP 6.36 · TPSA 71.5	36.8	0.37	2.1524	-0.7425	4	19.22	450.6	6.36	71.5	2.777	0.11	0.79	0.24	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 6 protein contact clashes
T17 T17	133	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC92 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.6 · logP 6.13 · TPSA 37.3	35.5	0.33	2.5556	-0.7415	4	15.14	406.6	6.13	37.3	3.997	0.43	0.35	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T17 T17	134	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_137 43% of hydrophobic surface appears solvent-exposed (13/30 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; 15 clashes; 4 protein contact clashes; 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 476.7 · logP 0.91 · TPSA 32.4	34.9	0.41	1.6684	-0.6966	13	29.97	476.7	0.91	32.4	5.379	0.70	0.50	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 30.0
T17 T17	135	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_133 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 36.8, geometry warning, and strain ΔE = 36.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.7 · logP 1.80 · TPSA 38.0	36.2	0.33	2.8556	-0.7108	13	36.78	447.7	1.80	38.0	5.848	0.73	0.80	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 36.8
T17 T17	136	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_219 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.1, geometry warning, and strain ΔE = 33.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 491.7 · logP 1.77 · TPSA 38.4	36.1	0.32	2.5583	-0.6243	6	33.08	491.7	1.77	38.4	5.862	0.70	0.44	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.1
T17 T17	137	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_301 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash, 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 412.6 · logP 3.99 · TPSA 45.9	36.2	0.37	2.6656	-0.8609	9	18.56	412.6	3.99	45.9	4.900	0.55	0.71	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 1 protein clash
T17 T17	138	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_85 Hydrophobic burial looks adequate: 34% exposed (11/32 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.8, geometry warning, and strain ΔE = 33.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 502.7 · logP 1.59 · TPSA 32.4	33.0	0.34	2.1713	-0.6040	11	33.84	502.7	1.59	32.4	5.589	0.70	0.42	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.8
T17 T17	139	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_21 38% of hydrophobic surface appears solvent-exposed (12/32 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; 15 clashes; 1 protein 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 502.7 · logP 1.49 · TPSA 41.2	32.7	0.33	2.6138	-0.7113	12	25.84	502.7	1.49	41.2	5.702	0.70	0.45	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 25.8
T17 T17	140	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_78 44% of hydrophobic surface appears solvent-exposed (14/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 504.7 · logP 2.13 · TPSA 55.4	32.4	0.39	1.9072	-0.6288	14	26.24	504.7	2.13	55.4	6.089	0.58	0.53	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 26.2
T17 T17	141	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_20 47% of hydrophobic surface appears solvent-exposed (14/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 476.7 · logP 0.96 · TPSA 41.2	31.5	0.30	3.0347	-0.6585	14	26.39	476.7	0.96	41.2	5.478	0.70	0.45	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 26.4
T17 T17	142	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45901563 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 523.3 · logP 4.14 · TPSA 52.6	28.8	0.38	2.3413	-0.8482	7	18.00	523.3	4.14	52.6	2.302	0.14	0.30	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash
T17 T17	143	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27619347 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 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 527.7 · logP 2.37 · TPSA 113.1	43.5	0.33	2.5850	-0.6611	1	25.16	527.7	2.37	113.1	2.875	0.55	0.62	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 25.2
T17 T17	144	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49628846 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 4.45 · TPSA 74.8	40.4	0.25	3.0354	-0.8551	2	22.72	344.4	4.45	74.8	2.226	0.62	0.61	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 22.7
T17 T17	145	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546624232 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein clashes, 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 494.6 · logP 3.17 · TPSA 87.5	39.8	0.30	3.4018	-0.7055	3	19.21	494.6	3.17	87.5	3.024	0.44	0.65	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes
T17 T17	146	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16383985 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes, 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 397.4 · logP 3.04 · TPSA 105.8	39.7	0.18	4.4515	-0.8259	3	19.63	397.4	3.04	105.8	2.973	0.58	0.75	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T17 T17	147	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 Hydrophobic burial looks adequate: 30% exposed (7/23 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	38.6	0.27	3.4096	-0.7676	7	20.22	409.5	3.80	100.6	3.606	0.66	0.60	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.2
T17 T17	148	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_59 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 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 371.4 · logP 2.53 · TPSA 103.8	36.9	0.26	3.4883	-0.8754	1	23.41	371.4	2.53	103.8	2.915	0.58	0.28	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 23.4
T17 T17	149	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49620424 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; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 3.80 · TPSA 82.2	41.0	0.35	2.6163	-0.9844	3	31.95	344.4	3.80	82.2	2.292	0.58	0.57	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.9
T17 T17	150	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK190 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 520.1 · logP 7.11 · TPSA 58.6	33.5	0.37	2.4484	-0.7405	6	26.20	520.1	7.11	58.6	2.932	0.04	0.78	0.25	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 26.2
T17 T17	151	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1343 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP 1.71 · TPSA 89.9	35.9	0.23	3.9567	-1.0930	3	24.92	295.3	1.71	89.9	3.193	0.70	0.36	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.9
T17 T17	152	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC490 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	38.3	0.32	3.2743	-0.9363	4	20.26	394.5	3.58	92.4	3.774	0.58	0.46	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 20.3
T17 T17	153	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55466823 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; high strain Δ 31.7, geometry warning, and strain ΔE = 31.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.5 · logP 1.19 · TPSA 123.4	34.2	0.23	3.9525	-0.8343	4	31.66	414.5	1.19	123.4	4.019	0.63	0.34	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; high strain Δ 31.7
T17 T17	154	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19316109 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 444.5 · logP 2.38 · TPSA 101.5	36.2	0.19	4.4021	-0.7478	8	21.07	444.5	2.38	101.5	2.200	0.55	0.64	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 21.1
T17 T17	155	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK172 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 20 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.6 · logP 5.92 · TPSA 63.7	33.1	0.27	3.3214	-0.7315	5	14.20	438.6	5.92	63.7	3.831	0.28	0.56	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 20 clashes; 1 protein clash
T17 T17	156	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_39 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.8 · logP 3.66 · TPSA 100.9	39.6	0.25	3.7541	-0.8237	6	23.74	376.8	3.66	100.9	2.634	0.58	0.73	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 23.7
T17 T17	157	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_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; 25 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 540.6 · logP 5.65 · TPSA 89.0	32.6	0.22	4.0361	-0.6004	2	18.15	540.6	5.65	89.0	3.323	0.11	0.70	0.27	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 25 clashes; 1 protein clash
T17 T17	158	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK61 Hydrophobic burial looks adequate: 34% exposed (10/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 64.2, geometry warning, and strain ΔE = 64.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 495.6 · logP 2.52 · TPSA 91.5	31.1	0.35	2.3713	-0.7087	10	64.23	495.6	2.52	91.5	4.303	0.58	0.51	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 64.2
T17 T17	159	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_395 38% of hydrophobic surface appears solvent-exposed (9/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 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 366.5 · logP 2.36 · TPSA 44.9	31.8	0.31	3.0341	-0.8296	9	27.70	366.5	2.36	44.9	5.001	0.65	0.25	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 27.7
T17 T17	160	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK216 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	36.9	0.29	3.2694	-0.8099	6	21.97	409.5	3.80	100.6	3.511	0.66	0.36	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.0
T17 T17	161	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_316 Hydrophobic burial looks adequate: 31% exposed (9/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 21.5, geometry warning, and strain ΔE = 21.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.6 · logP 4.18 · TPSA 42.9	33.7	0.37	2.6160	-0.8151	9	21.52	426.6	4.18	42.9	4.546	0.43	0.51	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 21.5
T17 T17	162	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0624 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein 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 395.5 · logP 2.16 · TPSA 144.0	34.2	0.31	3.8084	-0.9927	4	26.30	395.5	2.16	144.0	2.694	0.42	0.41	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 26.3
T17 T17	163	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_82 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash; high strain Δ 32.3, geometry warning, and strain ΔE = 32.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 504.7 · logP 2.13 · TPSA 55.4	36.6	0.31	2.8481	-0.6140	3	32.28	504.7	2.13	55.4	5.872	0.58	0.52	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; high strain Δ 32.3
T17 T17	164	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_186 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein clashes; high strain Δ 46.8, geometry warning, and strain ΔE = 46.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 502.7 · logP 1.49 · TPSA 41.2	35.0	0.23	3.9608	-0.6092	8	46.84	502.7	1.49	41.2	5.824	0.70	0.78	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes; high strain Δ 46.8
T17 T17	165	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_84 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 40.5, geometry warning, and strain ΔE = 40.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 477.7 · logP 3.01 · TPSA 54.2	34.2	0.34	2.6422	-0.7119	4	40.52	477.7	3.01	54.2	4.820	0.47	0.46	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 40.5
T17 T17	166	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK28 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.5 · logP 4.61 · TPSA 58.9	30.7	0.16	4.7488	-0.9044	11	13.71	356.5	4.61	58.9	2.688	0.58	0.46	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein clashes
T17 T17	167	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK153 Hydrophobic burial looks adequate: 29% exposed (7/24 atoms). No penalty flagged. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 4.74 · TPSA 96.0	32.9	0.27	3.5125	-0.7957	7	17.10	409.5	4.74	96.0	3.552	0.48	0.38	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T17 T17	168	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK160 Hydrophobic burial looks adequate: 35% exposed (8/23 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	33.8	0.32	2.7219	-0.7747	8	17.07	410.5	4.14	108.8	3.520	0.48	0.40	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T17 T17	169	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_229 Hydrophobic burial looks adequate: 28% exposed (9/32 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 2 protein clashes; high strain Δ 38.8, geometry warning, and strain ΔE = 38.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 489.8 · logP 0.64 · TPSA 16.6	31.0	0.25	3.6152	-0.6690	9	38.76	489.8	0.64	16.6	6.534	0.70	0.49	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes; high strain Δ 38.8
T17 T17	170	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_188 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 501.7 · logP 2.91 · TPSA 40.0	32.2	0.32	2.5177	-0.6114	15	28.90	501.7	2.91	40.0	4.976	0.58	0.69	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 28.9
T17 T17	171	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_222 43% of hydrophobic surface appears solvent-exposed (13/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 5 protein contact 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 477.7 · logP 1.38 · TPSA 38.4	32.4	0.32	2.1620	-0.6354	13	26.09	477.7	1.38	38.4	5.510	0.70	0.51	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 5 protein contact clashes; moderate strain Δ 26.1
T17 T17	172	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_57 Hydrophobic burial looks adequate: 33% exposed (11/33 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 1 protein clash; high strain Δ 34.7, geometry warning, and strain ΔE = 34.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 516.8 · logP 1.98 · TPSA 32.4	32.7	0.34	2.3845	-0.6218	11	34.70	516.8	1.98	32.4	5.564	0.70	0.42	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash; high strain Δ 34.7
T17 T17	173	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_313 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 34.3, geometry warning, and strain ΔE = 34.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 579.9 · logP 5.20 · TPSA 31.2	23.9	0.39	1.6863	-0.5315	16	34.29	579.9	5.20	31.2	5.779	0.11	0.71	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 34.3
T17 T17	174	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18509545 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; 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 410.5 · logP 2.78 · TPSA 84.9	41.9	0.31	2.9076	-0.7654	2	23.10	410.5	2.78	84.9	2.948	0.55	0.61	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 23.1
T17 T17	175	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z295463994 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.3 · logP 3.37 · TPSA 78.9	37.3	0.29	2.8955	-0.9007	7	16.33	333.3	3.37	78.9	2.828	0.58	0.52	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T17 T17	176	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_92 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 32.1, geometry warning, and strain ΔE = 32.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 467.6 · logP 4.19 · TPSA 108.1	37.2	0.32	2.7493	-0.7219	2	32.14	467.6	4.19	108.1	3.276	0.28	0.72	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 32.1
T17 T17	177	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_257 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 44.3, geometry warning, and strain ΔE = 44.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.3 · logP 2.34 · TPSA 81.8	36.8	0.31	2.9017	-0.7762	4	44.33	432.3	2.34	81.8	3.131	0.58	0.43	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 44.3
T17 T17	178	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_127 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.8, geometry warning, and strain ΔE = 36.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 3.09 · TPSA 87.3	36.3	0.32	2.8538	-0.7104	6	36.81	427.5	3.09	87.3	3.193	0.55	0.45	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.8
T17 T17	179	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821783 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein 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 331.4 · logP 2.06 · TPSA 75.8	37.2	0.29	3.3784	-1.0087	5	21.26	331.4	2.06	75.8	2.217	0.58	0.36	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 21.3
T17 T17	180	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56890899 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 1 protein clash; high strain Δ 39.4, geometry warning, and strain ΔE = 39.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 4.07 · TPSA 84.8	35.9	0.24	3.3132	-0.7686	1	39.39	418.5	4.07	84.8	2.288	0.36	0.66	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash; high strain Δ 39.4
T17 T17	181	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57907181 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 471.5 · logP 4.29 · TPSA 107.9	35.9	0.32	2.7416	-0.6624	3	29.87	471.5	4.29	107.9	2.979	0.25	0.66	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.9
T17 T17	182	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK136 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 4.98 · TPSA 85.0	36.9	0.33	3.0256	-0.8674	10	18.60	409.5	4.98	85.0	3.291	0.48	0.73	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T17 T17	183	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56833421 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; high strain Δ 54.9, geometry warning, and strain ΔE = 54.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.4 · logP 0.79 · TPSA 127.5	35.1	0.24	3.8477	-0.8699	8	54.86	378.4	0.79	127.5	2.691	0.66	0.64	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; high strain Δ 54.9
T17 T17	184	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68348244 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; high strain Δ 52.9, geometry warning, and strain ΔE = 52.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.3 · logP 1.83 · TPSA 124.6	34.5	0.20	4.0297	-0.8222	2	52.93	432.3	1.83	124.6	2.581	0.60	0.63	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein clashes; high strain Δ 52.9
T17 T17	185	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18551701 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 498.1 · logP 4.09 · TPSA 88.6	36.5	0.32	2.3456	-0.7442	2	26.85	498.1	4.09	88.6	2.776	0.25	0.68	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 26.8
T17 T17	186	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK194 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.0 · logP 4.48 · TPSA 63.2	34.6	0.25	3.8514	-0.8468	8	22.23	428.0	4.48	63.2	3.846	0.43	0.71	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 22.2
T17 T17	187	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32448862 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 35.5, geometry warning, and strain ΔE = 35.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.3 · logP 3.91 · TPSA 97.4	34.7	0.13	4.8894	-0.8363	1	35.52	462.3	3.91	97.4	1.990	0.44	0.65	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 35.5
T17 T17	188	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56983508 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.5, geometry warning, and strain ΔE = 35.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 466.0 · logP 3.06 · TPSA 78.9	32.6	0.33	2.6037	-0.7306	8	35.51	466.0	3.06	78.9	2.137	0.44	0.33	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.5
T17 T17	189	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501485351 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; high strain Δ 33.7, geometry warning, and strain ΔE = 33.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.8 · logP 2.66 · TPSA 96.0	33.2	0.24	4.2384	-0.9684	8	33.66	365.8	2.66	96.0	3.153	0.62	0.40	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; high strain Δ 33.7
T17 T17	190	9 Front 9	Binding Weak Geometry Bad Data Complete Action Reject	Z32421752 reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; 2 cofactor-context clashes; moderate strain Δ 23.6, geometry warning, and strain ΔE = 23.6 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 403.9 · logP 0.56 · TPSA 149.4	33.8	0.19	4.7803	-0.9548	7	23.61	403.9	0.56	149.4	1.963	0.60	0.37	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; moderate strain Δ 23.6
T17 T17	191	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_87 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.2, geometry warning, and strain ΔE = 39.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 448.6 · logP 3.83 · TPSA 47.7	31.8	0.35	2.1251	-0.7156	6	39.17	448.6	3.83	47.7	3.792	0.52	0.37	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.2
T17 T17	192	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44856621 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; 4 cofactor-context clashes; high strain Δ 37.8, geometry warning, and strain ΔE = 37.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 534.5 · logP 5.11 · TPSA 105.4	30.8	0.32	3.2078	-0.8283	5	37.84	534.5	5.11	105.4	2.452	0.07	0.66	0.25	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 4 cofactor-context clashes; high strain Δ 37.8
T17 T17	193	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Schistosoma_116 Hydrophobic burial looks adequate: 32% exposed (8/25 atoms). No penalty flagged. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.5 · logP 3.32 · TPSA 81.6	27.6	0.27	3.3713	-0.7786	8	21.57	428.5	3.32	81.6	5.443	0.55	0.28	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 21.6
T17 T17	194	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19160931 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.4, geometry warning, and strain ΔE = 27.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.5 · logP 2.60 · TPSA 124.5	42.7	0.30	3.2167	-0.9047	2	27.39	407.5	2.60	124.5	2.697	0.52	0.80	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.4
T17 T17	195	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547615 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.4 · logP 3.47 · TPSA 90.6	40.2	0.28	2.8848	-0.7008	5	25.25	425.4	3.47	90.6	2.397	0.55	0.70	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 25.3
T17 T17	196	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_74 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 43.2 and strain ΔE = 43.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.7 · logP 4.40 · TPSA 98.0	40.3	0.24	3.7280	-0.7415	7	43.16	460.7	4.40	98.0	4.975	0.51	0.68	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 2 protein clashes; high strain Δ 43.2
T17 T17	197	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z17189141 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 29.7, geometry warning, and strain ΔE = 29.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 452.5 · logP 3.18 · TPSA 114.9	37.5	0.30	3.3265	-0.7314	7	29.70	452.5	3.18	114.9	2.375	0.44	0.70	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 29.7
T17 T17	198	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Schistosoma_101 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 435.3 · logP 4.72 · TPSA 120.6	36.6	0.28	2.9006	-0.8142	3	19.08	435.3	4.72	120.6	2.702	0.33	0.65	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T17 T17	199	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_41 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; high strain Δ 42.0, geometry warning, and strain ΔE = 42.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.5 · logP 2.24 · TPSA 113.7	37.8	0.29	3.4111	-0.7675	3	42.00	430.5	2.24	113.7	2.836	0.55	0.54	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 42.0
T17 T17	200	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_60 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein clashes; 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 344.4 · logP 3.08 · TPSA 73.4	34.0	0.22	4.1541	-0.8585	10	33.18	344.4	3.08	73.4	4.515	0.62	0.76	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes; high strain Δ 33.2

Score composition ▼ show

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

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

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

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

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

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

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

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

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

Methodology ▼ show

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

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

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

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

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

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

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

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

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

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

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