Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

L. major PTR1 · T04

L. major PDB 7PXX

Protein: Pteridine reductase 1

Receptor context: 1 cofactors / ions kept for scoring, 35 ligand-like HETATM excluded.

Kept context: A:NDP302

Targets

each capped at 50 ligands

Best-pose candidates

604

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 2 · Dropped 2

Stayed 198 of 200 legacy picks

T04

Native Front 1: 14

200 / 604 shortlisted

Best: NMT-TY0526 · score 66.1

Pareto layers observed: 14

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

Diversity: novelty 0.45 · close analogs 0

New vs legacy: added 2 · dropped 2 · stayed 198/200

Added: Z57009636, Z147200608 · Dropped: OHD_Leishmania_129, NMT-TY0164

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
T04 T04	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0526 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: 1 protein clash; 1 severe cofactor-context clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 180.2 · logP -1.23 · TPSA 112.0	66.1	0.71	-1.1335	-2.6151	0	11.88	180.2	-1.23	112.0	2.846	0.73	0.49	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein clash; 1 severe cofactor-context clash
T04 T04	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1722 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 1 protein clash; 3 cofactor-context clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 172.2 · logP 0.90 · TPSA 65.2	62.9	0.59	-0.3749	-2.2645	1	7.49	172.2	0.90	65.2	2.110	0.76	0.55	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0116 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 3 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 169.2 · logP -0.67 · TPSA 87.3	60.5	0.82	-1.8035	-2.7778	0	7.01	169.2	-0.67	87.3	3.716	0.73	0.50	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T04 T04	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1694 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 110.1 · logP -0.24 · TPSA 63.8	60.7	0.94	-2.4958	-3.4304	0	14.90	110.1	-0.24	63.8	2.539	0.70	0.40	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes
T04 T04	5	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	ulfkktlib_1323 strong docking, well-buried hydrophobics, clean safety profile Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 1 protein contact clash; 3 cofactor-context clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 142.2 · logP -1.09 · TPSA 65.7	60.2	0.75	-2.0333	-2.3866	2	16.64	142.2	-1.09	65.7	4.159	0.76	0.37	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 1 protein contact clash; 3 cofactor-context clashes
T04 T04	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_323 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 144.6 · logP 0.42 · TPSA 63.8	60.7	0.94	-2.4791	-3.3028	0	14.64	144.6	0.42	63.8	2.473	0.70	0.40	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes
T04 T04	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1190 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 109.1 · logP 0.37 · TPSA 51.8	57.3	0.73	-1.0173	-2.9971	1	1.77	109.1	0.37	51.8	2.330	0.76	0.40	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3299 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 137.1 · logP -0.96 · TPSA 87.3	55.6	0.73	-1.5587	-2.5059	0	4.92	137.1	-0.96	87.3	3.567	0.73	0.27	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T04 T04	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3068 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 154.6 · logP 0.78 · TPSA 43.1	56.0	0.73	-1.5429	-2.5182	0	10.86	154.6	0.78	43.1	3.035	0.76	0.24	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T04 T04	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0719 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 236.1 · logP 0.84 · TPSA 71.8	55.4	0.59	-0.2683	-2.2941	0	14.40	236.1	0.84	71.8	3.048	0.76	0.51	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 6 cofactor-context clashes
T04 T04	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1716 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 171.2 · logP 1.73 · TPSA 51.8	56.8	0.57	-0.5071	-1.9385	0	4.28	171.2	1.73	51.8	1.759	0.76	0.55	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 4 cofactor-context clashes
T04 T04	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0102 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 248.1 · logP 0.69 · TPSA 60.9	54.6	0.56	-0.0502	-2.1662	0	5.26	248.1	0.69	60.9	3.182	0.76	0.51	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes
T04 T04	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2902 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 196.7 · logP 2.57 · TPSA 25.8	52.2	0.53	-0.0705	-2.0219	0	2.15	196.7	2.57	25.8	2.425	0.76	0.28	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56893149 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.0 · logP 1.69 · TPSA 45.8	53.1	0.52	0.1631	-2.0947	0	2.10	225.0	1.69	45.8	2.221	0.76	0.35	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	15	2 Front 2	Binding Medium Geometry Suspicious Data Complete Action Inspect	Z57201291 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: 4 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 25.5 and strain ΔE = 25.5 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 176.1 · logP -1.41 · TPSA 107.2	57.6	0.71	-1.4850	-2.2901	2	25.53	176.1	-1.41	107.2	3.678	0.70	0.39	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	4 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 25.5
T04 T04	16	2 Front 2	Binding Medium Geometry Suspicious Data Complete Action Inspect	Z56347099 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 2 protein contact clashes; 2 cofactor-context clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 288.4 · logP 2.87 · TPSA 68.1	56.8	0.52	-0.7687	-1.4397	2	17.40	288.4	2.87	68.1	2.775	0.76	0.53	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 2 protein contact clashes; 2 cofactor-context clashes
T04 T04	17	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2947 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 177.2 · logP 0.96 · TPSA 67.3	56.2	0.68	-0.6576	-2.5046	0	5.89	177.2	0.96	67.3	3.012	0.73	0.40	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1269163651 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 29.0 and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 207.2 · logP -3.26 · TPSA 104.4	53.9	0.50	0.3710	-1.8249	2	28.98	207.2	-3.26	104.4	3.831	0.70	0.47	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 29.0
T04 T04	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1710 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 151.1 · logP -1.20 · TPSA 94.0	56.9	0.89	-2.0173	-3.0528	0	28.72	151.1	-1.20	94.0	2.975	0.67	0.40	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 28.7
T04 T04	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1083211952 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 contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 258.7 · logP 4.17 · TPSA 33.4	54.6	0.53	-0.4926	-1.4245	0	5.04	258.7	4.17	33.4	2.365	0.73	0.50	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; 2 cofactor-context clashes
T04 T04	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18498694 well-buried hydrophobics, clean safety profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 253.3 · logP 0.87 · TPSA 74.2	53.3	0.38	0.8643	-1.4763	1	16.76	253.3	0.87	74.2	3.639	0.76	0.43	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27167190 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 2 cofactor-context clashes; very favorable intra outlier and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.4 · logP 3.73 · TPSA 74.2	52.5	0.57	-0.4723	-1.2942	2	13.31	298.4	3.73	74.2	2.692	0.73	0.54	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 2 cofactor-context clashes; very favorable intra outlier
T04 T04	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3276 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 143.6 · logP 1.02 · TPSA 51.8	54.5	0.69	-0.6785	-2.8396	1	2.92	143.6	1.02	51.8	2.710	0.76	0.30	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3029 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 30.2, geometry warning, and strain ΔE = 30.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 150.1 · logP -0.59 · TPSA 81.1	57.3	0.91	-2.2396	-3.0668	0	30.25	150.1	-0.59	81.1	3.110	0.67	0.40	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 30.2
T04 T04	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z17141440 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 1 cofactor-context clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.2 · logP 2.85 · TPSA 69.4	53.6	0.40	0.5164	-1.3656	2	12.31	330.2	2.85	69.4	2.375	0.76	0.43	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 4 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29885101 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 207.2 · logP 0.96 · TPSA 47.6	51.6	0.47	0.2335	-1.6510	0	11.00	207.2	0.96	47.6	2.426	0.76	0.43	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3266 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 155.5 · logP 0.17 · TPSA 56.0	55.8	0.72	-1.5696	-2.4281	0	11.21	155.5	0.17	56.0	2.885	0.76	0.24	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 1 cofactor-context clash
T04 T04	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1196 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.3, geometry warning, and strain ΔE = 29.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 149.2 · logP 0.01 · TPSA 68.2	55.1	0.82	-1.9270	-2.7404	0	29.26	149.2	0.01	68.2	2.833	0.70	0.34	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.3
T04 T04	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0203 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 168.2 · logP 0.31 · TPSA 77.3	53.5	0.57	-0.3091	-2.1789	0	3.94	168.2	0.31	77.3	3.134	0.73	0.42	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3336 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 123.2 · logP 0.80 · TPSA 38.7	50.3	0.70	-0.9355	-2.7430	3	3.21	123.2	0.80	38.7	2.484	0.76	0.24	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_433 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5, geometry warning, and strain ΔE = 27.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 150.1 · logP -0.59 · TPSA 81.1	54.2	0.81	-1.8712	-2.6858	0	27.55	150.1	-0.59	81.1	2.909	0.67	0.34	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5
T04 T04	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3164 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 143.6 · logP 1.02 · TPSA 51.8	52.8	0.62	0.0182	-2.8240	1	2.27	143.6	1.02	51.8	2.719	0.76	0.32	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 2 cofactor-context clashes
T04 T04	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2914 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 189.0 · logP 1.43 · TPSA 43.1	52.9	0.57	-0.1345	-2.2639	0	9.84	189.0	1.43	43.1	2.902	0.76	0.35	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1468 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 158.6 · logP 0.72 · TPSA 63.8	53.1	0.77	-0.9667	-3.0411	1	17.28	158.6	0.72	63.8	2.760	0.70	0.36	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0114 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 184.2 · logP -0.49 · TPSA 86.9	54.2	0.58	-0.0989	-2.2520	0	4.55	184.2	-0.49	86.9	3.185	0.73	0.47	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0115 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 262.1 · logP 1.08 · TPSA 60.9	52.1	0.46	0.4661	-1.8565	0	8.47	262.1	1.08	60.9	3.112	0.76	0.55	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	37	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56772175 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 219.3 · logP 0.65 · TPSA 62.3	55.8	0.62	-1.0671	-1.8573	0	13.03	219.3	0.65	62.3	3.494	0.76	0.59	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	38	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0358 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 171.2 · logP 0.79 · TPSA 61.0	54.0	0.66	-1.2993	-2.2129	1	8.14	171.2	0.79	61.0	2.513	0.76	0.43	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1509345389 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 212.2 · logP 1.31 · TPSA 74.4	53.5	0.51	-0.4124	-1.5134	0	3.86	212.2	1.31	74.4	2.553	0.73	0.49	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	40	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1464 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 212.1 · logP 1.80 · TPSA 30.2	52.7	0.57	-0.3121	-2.1814	0	11.37	212.1	1.80	30.2	2.664	0.76	0.32	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	41	3 Front 3	Binding Medium Geometry Suspicious Data Complete Action Inspect	Z25102896 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 3 protein contact clashes; 1 cofactor-context clash. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 270.3 · logP 1.87 · TPSA 80.9	56.7	0.53	-0.7158	-1.5291	2	14.57	270.3	1.87	80.9	2.323	0.73	0.49	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 3 protein contact clashes; 1 cofactor-context clash
T04 T04	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3042 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 27.8, geometry warning, and strain ΔE = 27.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 182.2 · logP 0.30 · TPSA 95.4	53.7	0.79	-0.6979	-3.1202	0	27.80	182.2	0.30	95.4	3.526	0.63	0.46	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 27.8
T04 T04	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0361 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 5 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 236.1 · logP 1.20 · TPSA 64.1	52.4	0.61	-0.2833	-2.4455	1	14.53	236.1	1.20	64.1	3.296	0.76	0.43	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 5 cofactor-context clashes
T04 T04	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3352 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 172.3 · logP 1.92 · TPSA 25.8	51.9	0.61	-0.5121	-2.3828	1	9.06	172.3	1.92	25.8	2.800	0.76	0.32	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 4 cofactor-context clashes
T04 T04	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2967 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 154.2 · logP 0.13 · TPSA 63.8	51.0	0.65	-0.7143	-2.4548	1	5.93	154.2	0.13	63.8	2.543	0.70	0.36	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	46	3 Front 3	Binding Medium Geometry Suspicious Data Complete Action Inspect	ulfkktlib_350 clean safety profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 4 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 24.8 and strain ΔE = 24.8 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 210.3 · logP 0.40 · TPSA 60.3	50.5	0.56	-0.6117	-1.7393	5	24.80	210.3	0.40	60.3	4.246	0.76	0.59	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 4 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 24.8
T04 T04	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0723 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 173.2 · logP -0.22 · TPSA 92.0	56.0	0.65	-0.5562	-2.4691	0	13.86	173.2	-0.22	92.0	3.081	0.73	0.47	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1198180960 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 160.2 · logP 1.64 · TPSA 46.0	50.1	0.51	0.3016	-2.1225	1	3.44	160.2	1.64	46.0	2.373	0.76	0.32	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18451981 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: 2 protein clashes; 2 cofactor-context clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP 3.62 · TPSA 73.8	50.9	0.43	0.7359	-1.4853	3	12.65	364.5	3.62	73.8	2.527	0.62	0.58	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	2 protein clashes; 2 cofactor-context clashes
T04 T04	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0568 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 172.2 · logP -0.34 · TPSA 97.8	56.0	0.63	-0.3489	-2.4451	0	13.66	172.2	-0.34	97.8	3.059	0.73	0.51	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3165 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 150.1 · logP 0.13 · TPSA 52.3	53.0	0.68	-1.4171	-2.2248	0	26.45	150.1	0.13	52.3	2.827	0.76	0.26	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 26.4
T04 T04	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3397 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 163.2 · logP 0.32 · TPSA 68.2	52.8	0.78	-1.6327	-2.5966	1	30.55	163.2	0.32	68.2	2.819	0.70	0.41	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 30.5
T04 T04	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_373 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 257.3 · logP 2.07 · TPSA 69.6	48.1	0.35	1.2126	-1.2627	1	13.73	257.3	2.07	69.6	1.777	0.76	0.45	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1453 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 232.5 · logP 2.15 · TPSA 30.2	52.5	0.57	-0.2736	-2.1950	0	11.33	232.5	2.15	30.2	2.843	0.76	0.32	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1198 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 158.6 · logP 0.72 · TPSA 63.8	51.4	0.66	-0.4138	-2.7607	1	12.11	158.6	0.72	63.8	2.725	0.70	0.44	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1446 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 170.6 · logP 0.48 · TPSA 63.3	50.8	0.56	-0.2151	-2.2023	0	11.01	170.6	0.48	63.3	3.024	0.76	0.20	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	57	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z871871932 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 21.9 and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 179.2 · logP -3.25 · TPSA 116.2	56.6	0.57	-0.1148	-2.2623	1	21.86	179.2	-3.25	116.2	3.844	0.70	0.47	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 21.9
T04 T04	58	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z85934155 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.1 · logP 2.08 · TPSA 59.6	54.1	0.57	-0.8099	-1.7323	0	16.08	271.1	2.08	59.6	2.464	0.76	0.45	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T04 T04	59	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3034 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 172.2 · logP -0.14 · TPSA 84.7	54.1	0.65	-1.1400	-2.1999	1	17.08	172.2	-0.14	84.7	2.853	0.73	0.55	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T04 T04	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0206 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 183.2 · logP 0.30 · TPSA 103.6	52.4	0.60	-0.1706	-2.3561	0	18.84	183.2	0.30	103.6	3.563	0.70	0.45	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	61	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0370 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 186.2 · logP -0.33 · TPSA 86.9	54.5	0.58	-0.1408	-2.2441	0	11.85	186.2	-0.33	86.9	2.857	0.73	0.51	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	62	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1154 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 187.2 · logP 1.22 · TPSA 71.8	51.5	0.46	0.5778	-1.8581	1	7.53	187.2	1.22	71.8	2.466	0.76	0.59	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546616193 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 236.2 · logP -0.21 · TPSA 93.0	51.1	0.50	-0.4261	-1.4015	0	11.85	236.2	-0.21	93.0	3.611	0.73	0.49	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T04 T04	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31233664 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; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 4.28 · TPSA 35.0	48.6	0.38	0.9097	-1.4304	0	6.51	280.7	4.28	35.0	2.257	0.73	0.39	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	65	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0118 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 199.2 · logP -0.71 · TPSA 81.1	50.7	0.47	0.3483	-1.8650	0	6.28	199.2	-0.71	81.1	3.738	0.73	0.49	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	66	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3193 well-buried hydrophobics, clean safety profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 168.2 · logP 0.47 · TPSA 66.7	49.5	0.50	0.7425	-2.3605	0	13.26	168.2	0.47	66.7	3.893	0.76	0.34	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 1 severe cofactor-context clash
T04 T04	67	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0377 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 157.2 · logP 0.44 · TPSA 64.1	52.0	0.60	-0.3789	-2.4172	1	10.42	157.2	0.44	64.1	3.311	0.76	0.40	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	68	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1410 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 224.4 · logP 1.48 · TPSA 56.0	50.3	0.58	-0.1945	-2.2504	0	11.83	224.4	1.48	56.0	3.359	0.65	0.32	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18369007 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 1 clash; 1 protein clash; 5 cofactor-context clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.1 · logP 2.11 · TPSA 81.7	48.4	0.38	0.6552	-1.3400	3	17.75	328.1	2.11	81.7	2.155	0.62	0.47	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 1 protein clash; 5 cofactor-context clashes
T04 T04	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27668296 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.70 · TPSA 60.7	47.3	0.44	-0.0008	-1.2170	2	6.64	271.3	2.70	60.7	2.153	0.76	0.39	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T04 T04	71	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_149 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.3 · logP 3.10 · TPSA 59.3	47.3	0.29	1.4010	-1.1776	0	8.47	285.3	3.10	59.3	2.006	0.76	0.47	0.94	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2984 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 196.2 · logP 1.60 · TPSA 75.6	47.4	0.34	1.4234	-1.5926	1	4.50	196.2	1.60	75.6	2.260	0.73	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0722 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 173.2 · logP 0.14 · TPSA 84.3	52.0	0.64	-0.4277	-2.5650	1	12.95	173.2	0.14	84.3	3.275	0.73	0.40	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0770 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 187.2 · logP -0.21 · TPSA 81.1	52.0	0.59	-0.1915	-2.2813	1	8.71	187.2	-0.21	81.1	2.867	0.73	0.44	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1706 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 168.6 · logP 1.09 · TPSA 43.1	51.0	0.55	-0.0886	-2.2168	1	9.90	168.6	1.09	43.1	2.517	0.76	0.35	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	76	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_50 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 252.3 · logP 2.16 · TPSA 74.7	39.7	0.41	0.8865	-1.4371	5	8.92	252.3	2.16	74.7	2.303	0.73	0.39	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T04 T04	77	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3064 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 232.7 · logP 2.58 · TPSA 50.2	54.5	0.56	-0.4804	-1.7266	0	23.23	232.7	2.58	50.2	2.124	0.76	0.53	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.2
T04 T04	78	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC345 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.2 · logP -0.19 · TPSA 107.0	51.1	0.63	-0.9575	-1.9285	2	9.23	222.2	-0.19	107.0	3.167	0.73	0.53	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	79	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55981969 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.3 · logP 1.17 · TPSA 78.1	52.2	0.55	-0.5064	-1.6489	0	21.43	250.3	1.17	78.1	3.190	0.73	0.49	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 21.4
T04 T04	80	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2375 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 204.2 · logP 0.64 · TPSA 75.4	50.1	0.42	0.8088	-1.6717	0	13.35	204.2	0.64	75.4	2.257	0.73	0.45	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	81	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z271702786 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.4 · logP 2.52 · TPSA 67.3	50.7	0.55	-0.7429	-1.5345	1	12.98	263.4	2.52	67.3	3.049	0.73	0.47	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein contact clash
T04 T04	82	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1381260618 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 174.2 · logP 0.73 · TPSA 56.7	49.6	0.40	1.0656	-1.8664	1	8.55	174.2	0.73	56.7	2.024	0.76	0.55	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash
T04 T04	83	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57198677 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 36.0, geometry warning, and strain ΔE = 36.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 253.3 · logP 0.79 · TPSA 101.5	48.1	0.56	-0.7095	-1.6114	0	36.00	253.3	0.79	101.5	3.127	0.67	0.50	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 36.0
T04 T04	84	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107081 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 2.64 · TPSA 76.2	49.2	0.51	-0.1249	-1.5043	1	12.56	292.3	2.64	76.2	2.548	0.70	0.43	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 3 cofactor-context clashes
T04 T04	85	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z361880710 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 199.3 · logP 1.61 · TPSA 40.5	47.9	0.52	-0.6812	-1.5961	2	14.03	199.3	1.61	40.5	2.936	0.76	0.47	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 cofactor-context clash
T04 T04	86	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z108564466 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 237.4 · logP 2.86 · TPSA 40.7	48.8	0.43	0.3743	-1.6054	1	9.68	237.4	2.86	40.7	2.254	0.76	0.49	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	87	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0138 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.1 · logP 0.05 · TPSA 81.1	52.5	0.51	0.2279	-1.9761	0	10.12	278.1	0.05	81.1	3.843	0.73	0.59	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	88	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1069312128 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 190.2 · logP 1.03 · TPSA 62.0	49.3	0.59	-1.0490	-1.8319	3	10.57	190.2	1.03	62.0	2.479	0.76	0.58	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	89	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56917368 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 24.4, geometry warning, and strain ΔE = 24.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.2 · logP 2.01 · TPSA 59.6	50.3	0.58	-0.9491	-1.6835	1	24.43	285.2	2.01	59.6	2.425	0.76	0.35	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 24.4
T04 T04	90	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2445761031 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 199.6 · logP 0.42 · TPSA 68.0	47.5	0.50	0.0009	-1.9085	3	7.00	199.6	0.42	68.0	1.977	0.76	0.51	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	91	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1731 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 186.2 · logP 1.43 · TPSA 63.8	51.3	0.53	0.2568	-2.0886	0	15.48	186.2	1.43	63.8	1.866	0.70	0.51	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	92	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3127 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 167.2 · logP 0.32 · TPSA 83.3	48.4	0.65	-1.3080	-2.1736	2	28.00	167.2	0.32	83.3	3.357	0.73	0.49	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 28.0
T04 T04	93	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1020 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 245.3 · logP 1.10 · TPSA 67.2	49.8	0.50	-0.4892	-1.4114	2	11.84	245.3	1.10	67.2	2.151	0.76	0.59	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	94	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25108145 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 1 protein contact clash; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.8 · logP 3.23 · TPSA 54.9	47.3	0.54	-0.7671	-1.4208	3	18.27	299.8	3.23	54.9	2.189	0.76	0.45	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein contact clash; 1 cofactor-context clash
T04 T04	95	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19809915 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 1 clash; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 20.9 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 3.67 · TPSA 86.2	46.7	0.33	0.5704	-1.0436	4	20.87	366.4	3.67	86.2	2.566	0.70	0.60	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 20.9
T04 T04	96	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.3 · logP 3.82 · TPSA 43.8	44.1	0.33	1.2795	-1.2555	1	3.54	273.3	3.82	43.8	1.972	0.67	0.53	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	97	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0749 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; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 200.3 · logP 0.44 · TPSA 97.8	49.1	0.51	0.1994	-2.0030	2	11.26	200.3	0.44	97.8	2.886	0.73	0.55	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	98	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1070 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.2 · logP 1.89 · TPSA 58.4	44.9	0.40	0.5145	-1.3301	2	13.21	310.2	1.89	58.4	2.766	0.76	0.39	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	99	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1480 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 138.2 · logP 0.38 · TPSA 63.8	46.8	0.56	0.4927	-2.6828	2	11.99	138.2	0.38	63.8	2.600	0.70	0.44	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 2 severe cofactor-context clashes
T04 T04	100	5 Front 5	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC485 Hydrophobic burial looks adequate: 14% exposed (4/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; moderate strain Δ 24.7 and strain ΔE = 24.7 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 481.7 · logP 3.33 · TPSA 64.6	38.9	0.34	0.5439	-0.7124	4	24.67	481.7	3.33	64.6	5.840	0.50	0.48	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 12 clashes; moderate strain Δ 24.7
T04 T04	101	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45884652 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.4 · logP 2.49 · TPSA 42.5	44.8	0.49	-0.1690	-1.3458	1	7.41	314.4	2.49	42.5	2.456	0.59	0.43	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; 2 cofactor-context clashes
T04 T04	102	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56786752 50% of hydrophobic surface appears solvent-exposed (5/10 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; 4 clashes; 4 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 269.2 · logP -1.00 · TPSA 119.3	41.1	0.48	0.0055	-1.3707	5	17.04	269.2	-1.00	119.3	3.794	0.73	0.55	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; 2 cofactor-context clashes
T04 T04	103	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0106 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; 1 protein clash; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.0 · logP 1.60 · TPSA 71.8	44.2	0.51	0.1642	-1.9441	1	11.57	329.0	1.60	71.8	3.234	0.48	0.55	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 1 protein clash; 6 cofactor-context clashes
T04 T04	104	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0413 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.3 · logP 1.38 · TPSA 84.0	51.8	0.52	-0.4802	-1.5127	0	20.64	270.3	1.38	84.0	2.255	0.73	0.47	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.6
T04 T04	105	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1146 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 contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 238.3 · logP 1.54 · TPSA 73.3	52.7	0.52	-0.4615	-1.5429	0	15.79	238.3	1.54	73.3	2.323	0.73	0.55	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	106	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19650589 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein contact clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 275.4 · logP 2.71 · TPSA 57.8	50.7	0.50	-0.5012	-1.4060	1	18.06	275.4	2.71	57.8	1.984	0.76	0.50	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; 2 cofactor-context clashes
T04 T04	107	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_38 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 cofactor-context clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.7 · logP 3.53 · TPSA 60.9	50.6	0.50	-0.5239	-1.3395	0	20.50	273.7	3.53	60.9	2.073	0.73	0.37	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 cofactor-context clashes; moderate strain Δ 20.5
T04 T04	108	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0171 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 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.3 · logP 1.23 · TPSA 94.4	49.3	0.51	-0.5856	-1.3213	1	14.78	274.3	1.23	94.4	2.435	0.70	0.44	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 cofactor-context clash
T04 T04	109	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1142 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; 4 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 223.2 · logP 1.96 · TPSA 47.3	50.6	0.49	-0.1594	-1.5542	0	15.79	223.2	1.96	47.3	2.222	0.73	0.41	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 2 cofactor-context clashes
T04 T04	110	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z196117804 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.3 · logP 3.03 · TPSA 56.3	47.1	0.32	1.1557	-1.1966	0	11.02	285.3	3.03	56.3	2.302	0.73	0.45	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T04 T04	111	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31122017 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 contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.4 · logP 2.94 · TPSA 56.3	50.3	0.45	0.0476	-1.3232	0	8.44	299.4	2.94	56.3	2.837	0.73	0.47	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 2 cofactor-context clashes
T04 T04	112	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z193658696 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 contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 255.3 · logP 3.56 · TPSA 41.6	48.4	0.50	-0.3914	-1.4349	2	13.59	255.3	3.56	41.6	2.087	0.73	0.50	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein contact clash; 2 cofactor-context clashes
T04 T04	113	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3171 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 210.3 · logP 0.52 · TPSA 68.5	46.6	0.42	0.5587	-1.7037	1	18.35	210.3	0.52	68.5	3.230	0.76	0.45	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	114	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0117 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 199.2 · logP -0.54 · TPSA 81.1	51.0	0.49	0.3716	-1.9996	1	10.62	199.2	-0.54	81.1	3.528	0.73	0.68	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	115	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55982019 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.7 · logP 1.89 · TPSA 68.9	49.8	0.54	-0.5741	-1.6993	1	22.70	256.7	1.89	68.9	2.283	0.76	0.45	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 22.7
T04 T04	116	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3115 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 232.3 · logP -0.99 · TPSA 107.7	46.0	0.55	-0.1138	-1.7656	2	26.80	232.3	-0.99	107.7	3.425	0.63	0.65	0.31	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 26.8
T04 T04	117	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0834 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; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 198.3 · logP 0.21 · TPSA 97.8	50.9	0.53	0.0030	-2.0054	1	15.90	198.3	0.21	97.8	3.166	0.73	0.59	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	118	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56851286 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 contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.3 · logP 2.40 · TPSA 59.6	49.5	0.51	-0.4801	-1.3952	1	17.70	256.3	2.40	59.6	2.303	0.73	0.43	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash
T04 T04	119	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0163 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 2 severe cofactor-context clashes; high strain Δ 35.4, geometry warning, and strain ΔE = 35.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP -0.85 · TPSA 127.3	50.2	0.53	0.4896	-2.0638	0	35.45	264.3	-0.85	127.3	3.279	0.70	0.53	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 2 severe cofactor-context clashes; high strain Δ 35.4
T04 T04	120	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19654250 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.5 · logP 3.79 · TPSA 54.9	48.3	0.53	-0.7271	-1.3452	1	14.70	321.5	3.79	54.9	2.096	0.62	0.43	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 cofactor-context clashes
T04 T04	121	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3102 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; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 178.2 · logP -0.50 · TPSA 80.4	47.2	0.46	0.5851	-1.9423	1	13.71	178.2	-0.50	80.4	2.828	0.73	0.35	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	122	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z391939430 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.7 · logP 3.86 · TPSA 52.9	44.5	0.40	0.2446	-1.2215	3	7.53	282.7	3.86	52.9	1.932	0.76	0.46	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T04 T04	123	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3596 Hydrophobic burial looks adequate: 33% exposed (3/9 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 2 clashes; 3 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 212.2 · logP -0.60 · TPSA 99.7	44.1	0.54	-0.8730	-1.6996	3	14.74	212.2	-0.60	99.7	3.682	0.73	0.48	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T04 T04	124	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0103 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 198.2 · logP 0.33 · TPSA 90.3	47.6	0.48	0.2651	-1.9074	0	9.63	198.2	0.33	90.3	3.427	0.67	0.49	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	125	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z126964124 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP 2.97 · TPSA 56.3	46.5	0.28	1.4579	-1.1395	0	11.06	279.3	2.97	56.3	1.983	0.73	0.45	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T04 T04	126	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z756440056 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 205.2 · logP 0.41 · TPSA 80.7	45.1	0.53	-0.6814	-1.6250	3	19.88	205.2	0.41	80.7	3.178	0.73	0.49	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes
T04 T04	127	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25938730 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.1 · logP 3.37 · TPSA 39.9	41.7	0.21	2.5515	-1.3634	1	8.64	294.1	3.37	39.9	2.215	0.73	0.41	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes
T04 T04	128	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25044401 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 1.78 · TPSA 76.7	38.3	0.33	1.1620	-1.2246	5	9.14	310.4	1.78	76.7	2.669	0.73	0.56	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	129	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19650983 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 289.3 · logP 2.86 · TPSA 81.2	41.4	0.28	1.8054	-1.3369	2	8.82	289.3	2.86	81.2	2.186	0.70	0.43	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash
T04 T04	130	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-45 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.4 · logP 4.33 · TPSA 43.8	43.3	0.30	1.4967	-1.1580	1	4.14	299.4	4.33	43.8	1.862	0.67	0.53	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	131	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956756 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 contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 3.82 · TPSA 53.4	48.7	0.45	-0.2213	-1.3719	0	15.20	263.3	3.82	53.4	2.238	0.73	0.43	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 2 cofactor-context clashes
T04 T04	132	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_486 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 contact clash; 2 cofactor-context clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 239.3 · logP 2.01 · TPSA 66.5	48.9	0.50	-0.4065	-1.4109	1	24.56	239.3	2.01	66.5	2.636	0.73	0.47	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein contact clash; 2 cofactor-context clashes; moderate strain Δ 24.6
T04 T04	133	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3054 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; 5 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 184.2 · logP -0.76 · TPSA 90.3	49.3	0.51	0.4253	-2.1958	2	12.58	184.2	-0.76	90.3	2.669	0.70	0.66	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	134	7 Front 7	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; 9 clashes; 1 protein contact clash; 2 cofactor-context clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	48.0	0.47	-0.1270	-1.4099	0	21.40	280.3	0.02	150.0	2.318	0.53	0.72	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 2 cofactor-context clashes; moderate strain Δ 21.4
T04 T04	135	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3497 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 212.6 · logP 1.51 · TPSA 67.2	49.7	0.53	-0.7742	-1.7077	1	22.91	212.6	1.51	67.2	2.809	0.76	0.56	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 22.9
T04 T04	136	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0168 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 248.3 · logP 1.23 · TPSA 97.8	51.6	0.44	0.7815	-1.7013	0	12.96	248.3	1.23	97.8	2.345	0.73	0.59	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 2 severe cofactor-context clashes
T04 T04	137	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31111650 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.8 · logP 4.88 · TPSA 24.9	45.9	0.38	0.3634	-1.2713	1	12.54	274.8	4.88	24.9	2.073	0.76	0.39	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 2 cofactor-context clashes
T04 T04	138	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_32 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein contact clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.8 · logP 2.77 · TPSA 63.5	45.9	0.48	-0.5706	-1.3325	2	9.74	279.8	2.77	63.5	2.188	0.70	0.56	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; 4 cofactor-context clashes
T04 T04	139	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2559 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.2 · logP 2.67 · TPSA 79.5	46.5	0.49	-0.1545	-1.3338	1	20.56	337.2	2.67	79.5	2.493	0.58	0.49	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 20.6
T04 T04	140	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1314 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.8 · logP 1.90 · TPSA 87.6	46.8	0.45	0.1059	-1.2381	2	18.88	343.8	1.90	87.6	3.193	0.73	0.60	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 1 cofactor-context clash
T04 T04	141	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0442 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP 1.74 · TPSA 101.3	46.6	0.51	-0.4491	-1.3574	3	18.51	295.3	1.74	101.3	1.959	0.73	0.50	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	142	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0368 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein contact clash; 6 cofactor-context clashes; high strain Δ 31.3, geometry warning, and strain ΔE = 31.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.14 · TPSA 138.2	47.1	0.50	-0.4024	-1.4107	0	31.35	282.3	-0.14	138.2	2.663	0.60	0.62	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 contact clash; 6 cofactor-context clashes; high strain Δ 31.3
T04 T04	143	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0140 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 52.3, geometry warning, and strain ΔE = 52.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 266.3 · logP -0.70 · TPSA 127.3	47.6	0.53	0.5072	-2.0598	1	52.31	266.3	-0.70	127.3	2.984	0.70	0.57	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 52.3
T04 T04	144	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z649858184 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 2.49 · TPSA 50.5	43.1	0.29	1.4995	-1.1858	1	9.85	300.4	2.49	50.5	2.411	0.62	0.54	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	145	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z193526954 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 3.26 · TPSA 50.8	49.2	0.46	-0.1821	-1.3305	1	17.97	271.3	3.26	50.8	2.075	0.73	0.50	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; 2 cofactor-context clashes
T04 T04	146	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2755722093 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.3 · logP 1.80 · TPSA 76.2	45.4	0.53	-0.6860	-1.5733	3	12.79	254.3	1.80	76.2	2.598	0.73	0.44	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	147	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0139 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -0.85 · TPSA 96.7	45.2	0.33	1.5262	-1.6212	1	11.42	225.2	-0.85	96.7	3.896	0.73	0.61	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	148	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25106808 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 4.23 · TPSA 47.8	43.4	0.48	-0.3824	-1.1709	4	17.74	343.5	4.23	47.8	2.330	0.73	0.49	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 2 cofactor-context clashes
T04 T04	149	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z203037860 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.6 · logP 1.80 · TPSA 43.1	44.9	0.44	0.5217	-1.7197	1	12.54	222.6	1.80	43.1	2.622	0.65	0.32	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes
T04 T04	150	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_31 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein contact clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.6 · logP 3.53 · TPSA 63.5	44.4	0.50	-0.6192	-1.3575	2	8.46	358.6	3.53	63.5	2.418	0.59	0.56	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; 4 cofactor-context clashes
T04 T04	151	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1327 44% of hydrophobic surface appears solvent-exposed (4/9 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; 6 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.7 · logP -0.29 · TPSA 86.1	41.6	0.44	0.8946	-1.7596	4	15.97	240.7	-0.29	86.1	4.429	0.73	0.59	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	152	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19652710 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 3.32 · TPSA 68.0	41.5	0.28	1.8038	-1.3044	2	7.71	305.4	3.32	68.0	2.127	0.62	0.53	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash
T04 T04	153	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_162 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 227.3 · logP 1.04 · TPSA 89.6	46.0	0.52	-0.2402	-1.6884	3	22.40	227.3	1.04	89.6	2.632	0.73	0.56	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.4
T04 T04	154	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2061732387 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; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 202.2 · logP 0.13 · TPSA 82.3	47.2	0.44	0.4880	-1.8870	1	14.32	202.2	0.13	82.3	2.166	0.73	0.44	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	155	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z334929348 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.2 · logP 2.96 · TPSA 92.4	47.8	0.41	0.0434	-1.1528	0	19.64	347.2	2.96	92.4	2.063	0.62	0.53	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	156	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1162463429 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 242.2 · logP -1.51 · TPSA 104.5	46.7	0.49	-0.2454	-1.4558	1	26.71	242.2	-1.51	104.5	3.376	0.73	0.41	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.7
T04 T04	157	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z277559108 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 2 protein clashes; 10 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.3 · logP -0.86 · TPSA 115.0	48.3	0.42	0.9857	-1.9905	1	10.95	222.3	-0.86	115.0	2.461	0.73	0.53	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 2 protein clashes; 10 cofactor-context clashes
T04 T04	158	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107406 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein contact clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 0.36 · TPSA 123.7	47.3	0.51	-0.4869	-1.3408	2	18.00	327.4	0.36	123.7	2.702	0.66	0.56	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; 2 cofactor-context clashes
T04 T04	159	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3277 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; 5 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.8 · logP 3.85 · TPSA 55.6	46.2	0.36	0.7795	-1.2961	0	10.73	321.8	3.85	55.6	2.520	0.62	0.50	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; 1 severe cofactor-context clash
T04 T04	160	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0808 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; 1 severe cofactor-context clash; high strain Δ 31.7, geometry warning, and strain ΔE = 31.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.14 · TPSA 138.2	46.1	0.43	0.1508	-1.3087	0	31.75	282.3	-0.14	138.2	2.609	0.60	0.68	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.7
T04 T04	161	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46567393 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.2 · logP 3.86 · TPSA 45.8	45.5	0.34	1.1689	-1.3892	0	6.64	327.2	3.86	45.8	2.245	0.62	0.47	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	162	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956789 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.2 · logP 4.87 · TPSA 33.1	48.7	0.41	0.2709	-1.2930	0	9.72	326.2	4.87	33.1	2.252	0.73	0.43	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash
T04 T04	163	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56802793 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.4 · logP 3.38 · TPSA 46.5	45.8	0.42	0.4757	-1.4736	2	18.63	294.4	3.38	46.5	2.495	0.73	0.53	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	164	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_72 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.7 · logP 2.40 · TPSA 46.4	44.8	0.44	-0.3465	-1.0899	1	18.12	385.7	2.40	46.4	4.217	0.65	0.50	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 severe cofactor-context clash
T04 T04	165	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0528 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 1.61 · TPSA 101.0	46.2	0.52	-0.3708	-1.4582	3	25.26	312.4	1.61	101.0	2.006	0.73	0.50	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.3
T04 T04	166	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_912 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 227.2 · logP 1.50 · TPSA 78.3	44.6	0.41	1.0080	-1.7066	0	17.86	227.2	1.50	78.3	2.423	0.63	0.43	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	167	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes 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	44.0	0.49	0.3592	-1.8591	3	15.05	235.3	-0.33	98.8	3.110	0.73	0.49	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes
T04 T04	168	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29149152 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.4 · logP 0.94 · TPSA 86.4	42.0	0.23	1.9913	-0.9932	2	14.42	354.4	0.94	86.4	2.217	0.73	0.60	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	169	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z317384116 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 3 cofactor-context clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 3.38 · TPSA 84.0	43.1	0.35	1.1164	-1.1417	2	18.42	352.4	3.38	84.0	2.028	0.58	0.60	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	170	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956743 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 277.3 · logP 4.12 · TPSA 42.4	47.8	0.42	0.0185	-1.3739	0	16.45	277.3	4.12	42.4	2.124	0.73	0.43	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 1 cofactor-context clash
T04 T04	171	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2560 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 1.67 · TPSA 79.5	46.8	0.49	-0.1868	-1.3701	2	21.83	282.3	1.67	79.5	2.264	0.70	0.49	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 21.8
T04 T04	172	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2377 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 197.6 · logP 0.96 · TPSA 73.6	43.0	0.42	1.0877	-1.9877	1	23.97	197.6	0.96	73.6	2.972	0.70	0.39	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 24.0
T04 T04	173	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_121 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.4 · logP 3.18 · TPSA 54.9	33.4	0.43	-0.1707	-1.0827	7	10.66	309.4	3.18	54.9	1.908	0.62	0.37	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes
T04 T04	174	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546610471 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -1.33 · TPSA 119.0	49.6	0.40	0.7144	-1.6500	0	12.01	225.2	-1.33	119.0	2.771	0.73	0.59	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	175	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857856 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 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 324.4 · logP 1.30 · TPSA 89.3	45.9	0.47	-0.5433	-1.1459	2	21.64	324.4	1.30	89.3	1.933	0.70	0.43	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; moderate strain Δ 21.6
T04 T04	176	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z136482696 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 cofactor-context clashes; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.2 · logP 2.48 · TPSA 68.3	44.4	0.44	-0.1521	-1.1100	1	25.53	375.2	2.48	68.3	2.991	0.62	0.48	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 cofactor-context clashes; moderate strain Δ 25.5
T04 T04	177	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19750784 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.5 · logP 3.46 · TPSA 72.2	44.3	0.41	0.0630	-1.1434	1	23.96	346.5	3.46	72.2	2.094	0.65	0.44	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.0
T04 T04	178	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_134 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; 3 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 1.09 · TPSA 108.0	42.9	0.19	2.5917	-1.2487	0	14.56	286.2	1.09	108.0	3.205	0.73	0.55	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 3 severe cofactor-context clashes
T04 T04	179	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0835 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 40.5, geometry warning, and strain ΔE = 40.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 255.2 · logP -1.40 · TPSA 130.1	44.7	0.48	-0.1506	-1.4576	2	40.47	255.2	-1.40	130.1	3.963	0.70	0.65	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 40.5
T04 T04	180	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_517 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 208.2 · logP 0.40 · TPSA 81.4	44.4	0.50	-0.3956	-1.6161	4	20.95	208.2	0.40	81.4	1.654	0.73	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 21.0
T04 T04	181	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29325821 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP 4.02 · TPSA 54.9	44.5	0.49	-0.6278	-1.2452	2	17.05	317.4	4.02	54.9	2.204	0.62	0.43	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 cofactor-context clash
T04 T04	182	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z199510764 Hydrophobic burial looks adequate: 31% exposed (4/13 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.3 · logP 1.99 · TPSA 74.5	40.4	0.42	-0.1150	-1.1067	4	18.94	365.3	1.99	74.5	3.316	0.73	0.53	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	183	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_12 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.4 · logP 3.51 · TPSA 55.1	42.4	0.32	0.8604	-1.1064	2	10.60	316.4	3.51	55.1	2.054	0.62	0.60	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes
T04 T04	184	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1038 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 30.1, geometry warning, and strain ΔE = 30.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 242.6 · logP -0.98 · TPSA 108.0	44.4	0.43	0.6513	-1.5829	2	30.13	242.6	-0.98	108.0	3.864	0.73	0.57	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 30.1
T04 T04	185	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_123 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 1.43 · TPSA 67.7	43.3	0.26	1.9690	-1.3764	0	18.81	240.3	1.43	67.7	3.396	0.73	0.45	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T04 T04	186	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0525 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 57.4, geometry warning, and strain ΔE = 57.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 1.89 · TPSA 112.5	43.1	0.45	0.1134	-1.3597	2	57.38	298.3	1.89	112.5	2.652	0.73	0.54	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 57.4
T04 T04	187	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0569 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein contact clashes; 3 cofactor-context clashes; high strain Δ 34.9, geometry warning, and strain ΔE = 34.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 0.23 · TPSA 141.2	45.0	0.44	0.0064	-1.2420	1	34.89	324.3	0.23	141.2	2.403	0.60	0.56	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 3 cofactor-context clashes; high strain Δ 34.9
T04 T04	188	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC357 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 0.61 · TPSA 85.0	42.5	0.49	-0.2602	-1.4921	4	14.86	264.3	0.61	85.0	2.772	0.70	0.53	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T04 T04	189	9 Front 9	Binding Weak Geometry Bad Data Complete Action Reject	Z27686040 well-buried hydrophobics Details Why selected: partial native-contact recall and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 333.4 · logP 3.73 · TPSA 54.9	39.6	0.23	1.9534	-1.1007	1	12.14	333.4	3.73	54.9	3.695	0.65	0.50	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; 3 cofactor-context clashes
T04 T04	190	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_122 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 contact clashes; 3 cofactor-context clashes; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 1.43 · TPSA 67.7	43.9	0.44	-0.0202	-1.3432	2	28.01	240.3	1.43	67.7	3.602	0.73	0.53	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 28.0
T04 T04	191	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2382 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 216.6 · logP 1.20 · TPSA 76.1	41.2	0.34	1.5448	-1.7554	1	19.58	216.6	1.20	76.1	2.466	0.67	0.43	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash
T04 T04	192	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30217191 Hydrophobic burial looks adequate: 21% exposed (4/19 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.5 · logP 0.92 · TPSA 94.8	39.6	0.42	-0.2931	-0.8877	4	18.79	407.5	0.92	94.8	3.771	0.70	0.52	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 severe cofactor-context clash
T04 T04	193	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19649670 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 288.3 · logP 2.59 · TPSA 83.8	42.5	0.34	1.1887	-1.3038	2	18.10	288.3	2.59	83.8	2.155	0.70	0.47	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	194	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29884022 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 3.24 · TPSA 60.7	41.1	0.33	1.1550	-1.1834	2	13.36	337.4	3.24	60.7	2.718	0.62	0.53	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash
T04 T04	195	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0134 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 228.2 · logP -0.14 · TPSA 110.6	41.1	0.27	2.4368	-1.7828	1	18.07	228.2	-0.14	110.6	3.885	0.67	0.72	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 1 severe cofactor-context clash
T04 T04	196	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2023_22 45% of hydrophobic surface appears solvent-exposed (5/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 284.7 · logP 0.31 · TPSA 106.4	35.1	0.35	0.8802	-1.2785	5	17.54	284.7	0.31	106.4	3.907	0.73	0.45	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	197	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_21 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 217.3 · logP 0.64 · TPSA 88.3	48.1	0.40	1.1187	-1.7613	1	18.78	217.3	0.64	88.3	3.096	0.73	0.68	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash
T04 T04	198	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0824 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 266.3 · logP 0.15 · TPSA 117.9	48.4	0.38	1.0156	-1.5344	0	26.53	266.3	0.15	117.9	2.355	0.73	0.59	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 26.5
T04 T04	199	10 Front 10	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; 4 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	46.3	0.39	0.4692	-1.2318	1	15.47	315.3	1.60	88.0	2.587	0.73	0.49	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 2 cofactor-context clashes
T04 T04	200	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z147200608 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 1.30 · TPSA 113.8	42.4	0.45	-0.2543	-1.2157	3	25.44	301.3	1.30	113.8	2.474	0.70	0.45	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 25.4

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.