Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei TR · T19

T. brucei PDB 2WOV

Protein: Trypanothione reductase

Binding site: NADPH binding site

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

Kept context: C:NDP800

Targets

each capped at 50 ligands

Best-pose candidates

598

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 3 · Dropped 3

Stayed 197 of 200 legacy picks

T19

Native Front 1: 26

200 / 598 shortlisted

Best: Z275022726 · score 50.8

Pareto layers observed: 10

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

Diversity: novelty 0.45 · close analogs 0

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

Added: KB_chagas_167, KB_HAT_169, Z68196981 · Dropped: MK215, ulfkktlib_2334, Z31210867

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
T19 T19	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275022726 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.4 · logP 2.74 · TPSA 94.5	50.8	0.59	1.4803	-1.4534	4	16.31	333.4	2.74	94.5	2.955	0.62	0.18	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 2 protein clashes
T19 T19	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44312036 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 252.3 · logP 3.95 · TPSA 49.8	50.4	0.73	1.1363	-1.7702	3	16.54	252.3	3.95	49.8	2.401	0.73	0.22	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T19 T19	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857987 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.8 · logP 1.89 · TPSA 89.3	49.6	0.67	0.2203	-1.3602	3	14.57	352.8	1.89	89.3	1.746	0.70	0.23	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T19 T19	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56956041 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 13 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 366.4 · logP 3.37 · TPSA 78.5	49.2	0.65	0.6458	-1.3329	3	8.80	366.4	3.37	78.5	2.307	0.70	0.21	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T19 T19	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z199053426 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.2 · logP 3.42 · TPSA 73.7	48.5	0.64	1.1053	-1.4752	2	11.82	356.2	3.42	73.7	2.772	0.65	0.22	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T19 T19	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49894143 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.9 · logP 4.67 · TPSA 50.2	49.8	0.62	0.8287	-1.3654	0	8.87	342.9	4.67	50.2	2.420	0.62	0.17	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; 1 cofactor-context clash
T19 T19	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_971 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 12 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 313.4 · logP 5.36 · TPSA 43.1	48.8	0.64	0.3410	-1.3061	2	8.31	313.4	5.36	43.1	2.249	0.62	0.21	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash
T19 T19	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_128 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 2.21 · TPSA 87.6	47.9	0.68	1.1145	-1.6228	0	21.20	300.4	2.21	87.6	2.809	0.58	0.12	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.2
T19 T19	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_307 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 3.05 · TPSA 76.4	48.1	0.67	0.2102	-1.3490	3	10.86	311.3	3.05	76.4	2.339	0.62	0.22	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T19 T19	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_DCM_2 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP -0.77 · TPSA 82.6	47.0	0.63	0.4844	-1.3095	2	21.63	328.4	-0.77	82.6	3.693	0.70	0.26	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.6
T19 T19	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1053 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein 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 286.7 · logP -1.07 · TPSA 113.0	46.9	0.59	2.1236	-1.6490	1	28.02	286.7	-1.07	113.0	3.901	0.73	0.26	0.64	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; moderate strain Δ 28.0
T19 T19	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_93 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score 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 288.3 · logP -0.67 · TPSA 63.4	45.6	0.55	2.2148	-1.5663	0	17.61	288.3	-0.67	63.4	5.289	0.76	0.13	0.55	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
T19 T19	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56960396 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.8 · logP 3.54 · TPSA 58.9	46.1	0.64	1.1341	-1.5649	1	25.86	315.8	3.54	58.9	2.415	0.62	0.15	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 25.9
T19 T19	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_76 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein contact clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.4 · logP 3.29 · TPSA 56.9	46.7	0.65	0.5837	-1.3569	2	18.94	316.4	3.29	56.9	3.182	0.62	0.23	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash; 2 cofactor-context clashes
T19 T19	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z48598167 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 26.1, geometry warning, and strain ΔE = 26.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.4 · logP 3.58 · TPSA 42.5	45.8	0.69	-0.0553	-1.3920	2	26.11	320.4	3.58	42.5	2.680	0.62	0.17	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 26.1
T19 T19	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932461 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 1.37 · TPSA 119.5	46.9	0.49	1.9052	-1.3123	1	14.08	358.4	1.37	119.5	1.955	0.70	0.21	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_953 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 4.90 · TPSA 49.6	45.2	0.50	1.9844	-1.3726	1	6.69	313.4	4.90	49.6	2.323	0.62	0.12	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T19 T19	18	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49890534 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.4 · logP 2.88 · TPSA 73.6	44.9	0.52	2.4660	-1.5432	3	15.23	298.4	2.88	73.6	3.084	0.73	0.26	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T19 T19	19	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_124 strong docking Details Why selected: Strong docking score and good contact coverage. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 3 severe cofactor-context clashes; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.2 · logP -1.79 · TPSA 144.6	46.0	0.84	-0.5879	-1.6367	5	23.11	268.2	-1.79	144.6	4.334	0.60	0.24	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 3 severe cofactor-context clashes; moderate strain Δ 23.1
T19 T19	20	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_83 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 0.72 · TPSA 103.1	43.6	0.52	2.1161	-1.4317	2	13.41	325.4	0.72	103.1	3.918	0.66	0.23	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T19 T19	21	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_197 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 3.91 · TPSA 61.2	43.1	0.34	3.1017	-1.2277	1	10.77	344.4	3.91	61.2	2.445	0.73	0.21	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T19 T19	22	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1961 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.3 · logP 0.51 · TPSA 107.7	40.1	0.32	4.0225	-1.4391	3	10.95	304.3	0.51	107.7	2.515	0.73	0.19	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes
T19 T19	23	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_605 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 290.4 · logP 2.90 · TPSA 30.2	40.4	0.55	1.5543	-1.4485	7	12.55	290.4	2.90	30.2	3.022	0.73	0.21	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T19 T19	24	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_142 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; very favorable intra outlier and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 2.70 · TPSA 92.7	39.0	0.50	2.2462	-1.2036	7	17.44	355.4	2.70	92.7	2.930	0.62	0.17	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; very favorable intra outlier
T19 T19	25	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_975 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 5.50 · TPSA 36.7	43.8	0.52	1.9847	-1.4055	1	6.15	312.4	5.50	36.7	2.333	0.50	0.12	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T19 T19	26	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_199 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 345.4 · logP 3.31 · TPSA 74.1	42.8	0.33	3.0944	-1.2166	1	10.90	345.4	3.31	74.1	2.614	0.73	0.21	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T19 T19	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_37 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.4 · logP 3.32 · TPSA 90.7	47.6	0.53	1.7765	-1.3946	0	9.29	301.4	3.32	90.7	2.288	0.58	0.24	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T19 T19	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56798522 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 334.4 · logP 2.30 · TPSA 59.4	47.3	0.50	2.1129	-1.4100	0	12.55	334.4	2.30	59.4	2.378	0.62	0.26	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash
T19 T19	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31140551 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 4.39 · TPSA 41.9	46.6	0.62	0.4543	-1.3002	3	11.36	332.4	4.39	41.9	2.241	0.62	0.23	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes
T19 T19	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1515 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP 0.40 · TPSA 88.7	45.9	0.58	1.0785	-1.3355	2	21.61	323.4	0.40	88.7	3.589	0.70	0.29	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.6
T19 T19	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC270 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 2.60 · TPSA 71.2	45.5	0.51	2.3420	-1.5330	2	16.50	281.3	2.60	71.2	2.084	0.73	0.19	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash
T19 T19	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18754473 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein 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 330.4 · logP 2.64 · TPSA 67.3	46.1	0.57	2.0399	-1.5451	1	18.43	330.4	2.64	67.3	2.349	0.62	0.19	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T19 T19	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_12 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 4.26 · TPSA 63.6	45.6	0.49	1.6511	-1.2645	1	8.04	327.4	4.26	63.6	2.615	0.62	0.23	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T19 T19	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_75 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 2.86 · TPSA 86.9	45.1	0.58	0.2926	-1.1147	2	9.78	369.5	2.86	86.9	3.481	0.58	0.23	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes
T19 T19	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49628521 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.3 · logP 2.63 · TPSA 90.8	47.0	0.57	0.7941	-1.2436	1	17.02	331.3	2.63	90.8	2.343	0.58	0.31	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; 2 cofactor-context clashes
T19 T19	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2811 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.3 · logP 2.08 · TPSA 63.8	45.8	0.46	2.9432	-1.5509	0	17.92	268.3	2.08	63.8	2.148	0.73	0.15	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T19 T19	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_33 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.8 · logP 4.07 · TPSA 62.2	45.7	0.52	1.4819	-1.2940	2	13.65	338.8	4.07	62.2	2.359	0.62	0.31	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16382127 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 1.21 · TPSA 106.8	44.7	0.62	0.1989	-1.1868	4	22.58	403.5	1.21	106.8	2.899	0.66	0.25	0.50	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; moderate strain Δ 22.6
T19 T19	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_341 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 357.2 · logP 4.31 · TPSA 54.6	43.5	0.55	1.5270	-1.4226	1	7.80	357.2	4.31	54.6	2.356	0.43	0.21	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1157836593 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.3 · logP 4.84 · TPSA 55.2	42.7	0.62	0.4537	-1.3121	2	9.60	401.3	4.84	55.2	3.101	0.43	0.15	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T19 T19	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_211 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 15 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 417.4 · logP 4.45 · TPSA 24.7	42.6	0.57	0.5186	-1.1578	0	14.93	417.4	4.45	24.7	5.129	0.46	0.25	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 severe cofactor-context clash
T19 T19	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27691153 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.4 · logP 3.30 · TPSA 38.8	42.6	0.45	2.6942	-1.4346	3	18.67	297.4	3.30	38.8	2.277	0.76	0.15	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T19 T19	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_153 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.8 · logP 1.68 · TPSA 109.9	43.7	0.55	0.6583	-1.1352	2	23.32	405.8	1.68	109.9	3.639	0.66	0.21	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 23.3
T19 T19	44	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27782817 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 4.55 · TPSA 54.9	44.0	0.45	2.3571	-1.3044	1	8.24	325.4	4.55	54.9	1.753	0.62	0.10	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T19 T19	45	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_584 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 3.60 · TPSA 66.7	41.8	0.36	3.1665	-1.2675	1	10.06	328.4	3.60	66.7	2.294	0.62	0.17	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T19 T19	46	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_75 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 14 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 302.4 · logP 2.98 · TPSA 56.9	46.3	0.57	1.6306	-1.4314	1	14.67	302.4	2.98	56.9	3.162	0.62	0.23	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 2 cofactor-context clashes
T19 T19	47	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57101731 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 33.4, geometry warning, and strain ΔE = 33.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 284.3 · logP 3.15 · TPSA 74.4	41.5	0.52	2.1589	-1.5065	4	33.43	284.3	3.15	74.4	2.878	0.76	0.25	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 33.4
T19 T19	48	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19696461 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 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 352.4 · logP 2.97 · TPSA 80.9	40.1	0.44	2.1888	-1.2712	5	11.07	352.4	2.97	80.9	2.304	0.70	0.20	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 2 cofactor-context clashes
T19 T19	49	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1541 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 29.2, geometry warning, and strain ΔE = 29.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.4 · logP 3.29 · TPSA 57.8	38.0	0.67	0.3652	-1.3380	8	29.20	329.4	3.29	57.8	3.101	0.62	0.16	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 29.2
T19 T19	50	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28290541 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.3 · logP 4.89 · TPSA 55.1	40.7	0.49	1.9998	-1.3157	5	6.05	332.3	4.89	55.1	1.902	0.62	0.12	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T19 T19	51	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19651549 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 3.21 · TPSA 83.6	37.4	0.48	2.8001	-1.5439	8	12.93	301.3	3.21	83.6	2.149	0.70	0.19	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 1 severe cofactor-context clash
T19 T19	52	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_150 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.8 · logP 1.67 · TPSA 100.6	43.5	0.47	1.7005	-1.2507	1	25.69	375.8	1.67	100.6	3.534	0.70	0.30	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 25.7
T19 T19	53	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1990 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.3 · logP 1.11 · TPSA 87.5	40.1	0.51	1.8394	-1.4172	7	11.58	302.3	1.11	87.5	2.407	0.73	0.23	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T19 T19	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31247971 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.5 · logP 4.90 · TPSA 29.0	45.3	0.56	1.4321	-1.3835	1	18.61	323.5	4.90	29.0	2.227	0.62	0.12	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T19 T19	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1013750738 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein contact clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.4 · logP 2.26 · TPSA 109.0	43.7	0.58	0.4687	-1.3113	3	19.05	333.4	2.26	109.0	2.254	0.58	0.34	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein contact clash; 2 cofactor-context clashes
T19 T19	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2694498001 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP 3.05 · TPSA 91.7	43.5	0.49	1.8383	-1.3305	2	11.37	317.4	3.05	91.7	2.680	0.58	0.25	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes
T19 T19	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56327358 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.5 · logP 2.83 · TPSA 105.4	43.7	0.49	2.3513	-1.2702	1	18.01	417.5	2.83	105.4	3.008	0.55	0.29	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash
T19 T19	58	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.04 · TPSA 46.1	43.1	0.42	2.3215	-1.2907	0	12.39	332.4	3.04	46.1	3.155	0.62	0.23	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context clash
T19 T19	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25657955 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.0 · logP 3.41 · TPSA 73.8	42.7	0.54	1.6455	-1.4084	3	14.40	402.0	3.41	73.8	2.464	0.58	0.20	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T19 T19	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57300837 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein contact clashes, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.9 · logP 4.27 · TPSA 66.5	44.1	0.56	0.5171	-1.1925	0	19.65	386.9	4.27	66.5	2.166	0.43	0.23	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T19 T19	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56976833 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.3 · logP 2.27 · TPSA 85.6	42.3	0.55	1.1075	-1.2593	4	14.85	339.3	2.27	85.6	2.903	0.62	0.21	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_42 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 3.12 · TPSA 69.0	42.3	0.43	1.9602	-1.1670	2	17.73	358.4	3.12	69.0	2.024	0.62	0.25	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash
T19 T19	63	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29466897 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 30.0, geometry warning, and strain ΔE = 30.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.4 · logP 2.43 · TPSA 98.5	41.6	0.59	1.1779	-1.3424	4	30.02	349.4	2.43	98.5	2.295	0.58	0.21	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 30.0
T19 T19	64	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49728506 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 2.60 · TPSA 76.3	41.7	0.50	2.0520	-1.4109	4	21.97	297.3	2.60	76.3	3.171	0.73	0.21	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.0
T19 T19	65	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28296909 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.5 · logP 4.68 · TPSA 79.4	41.3	0.53	0.5127	-1.0446	2	13.62	437.5	4.68	79.4	2.119	0.36	0.27	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 3 cofactor-context clashes
T19 T19	66	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1980898745 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 0.13 · TPSA 116.8	43.1	0.44	1.6656	-1.1506	1	22.77	369.4	0.13	116.8	3.629	0.70	0.28	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 22.8
T19 T19	67	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_133 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.5, geometry warning, and strain ΔE = 21.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 2.08 · TPSA 106.2	39.3	0.39	2.5878	-1.2786	2	21.53	344.3	2.08	106.2	4.172	0.73	0.20	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.5
T19 T19	68	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19657014 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.8 · logP 2.83 · TPSA 85.6	40.3	0.43	2.6053	-1.3261	2	14.41	360.8	2.83	85.6	2.562	0.58	0.13	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash
T19 T19	69	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56863496 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 3.11 · TPSA 98.0	39.5	0.53	1.9533	-1.4280	6	10.69	344.4	3.11	98.0	2.666	0.58	0.23	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 2 cofactor-context clashes
T19 T19	70	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30009043 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 3.37 · TPSA 59.3	40.3	0.48	1.7118	-1.2443	4	10.64	348.4	3.37	59.3	2.263	0.62	0.12	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T19 T19	71	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49575719 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 40.2, geometry warning, and strain ΔE = 40.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 397.5 · logP 4.02 · TPSA 70.5	40.1	0.61	1.6821	-1.3886	2	40.25	397.5	4.02	70.5	2.575	0.43	0.16	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 40.2
T19 T19	72	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56327467 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 4 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 2.35 · TPSA 89.4	43.3	0.57	1.1954	-1.3131	3	17.04	374.4	2.35	89.4	2.785	0.58	0.23	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes; 1 cofactor-context clash
T19 T19	73	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56849599 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.9 · logP 4.51 · TPSA 68.2	44.3	0.52	1.8844	-1.3286	0	16.84	416.9	4.51	68.2	2.280	0.43	0.27	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	74	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Schistosoma_126 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.7 · logP 4.04 · TPSA 57.5	40.0	0.34	3.7578	-1.4862	1	22.55	297.7	4.04	57.5	2.179	0.73	0.15	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 22.5
T19 T19	75	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_102 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.4 · logP 2.98 · TPSA 49.7	39.0	0.57	1.0217	-1.3487	6	14.40	309.4	2.98	49.7	3.133	0.62	0.13	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T19 T19	76	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_49 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.4 · logP 2.32 · TPSA 88.8	38.6	0.32	3.5763	-1.2948	2	12.54	318.4	2.32	88.8	3.373	0.58	0.28	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T19 T19	77	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223648168 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.4 · logP 3.31 · TPSA 66.2	41.3	0.45	1.7281	-1.2552	4	14.18	335.4	3.31	66.2	2.152	0.73	0.21	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T19 T19	78	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174682 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 41.2, geometry warning, and strain ΔE = 41.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.4 · logP 3.41 · TPSA 72.2	38.9	0.46	2.2252	-1.3425	0	41.21	335.4	3.41	72.2	3.890	0.62	0.15	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 41.2
T19 T19	79	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55428047 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein 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 319.4 · logP 4.57 · TPSA 72.7	38.5	0.47	1.9753	-1.2914	3	24.40	319.4	4.57	72.7	4.023	0.65	0.17	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.4
T19 T19	80	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45925616 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.9 · logP 5.83 · TPSA 62.2	39.3	0.61	0.6120	-1.2733	3	24.20	406.9	5.83	62.2	2.301	0.28	0.29	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 24.2
T19 T19	81	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56770542 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.5 · logP 5.78 · TPSA 29.4	37.4	0.46	1.8498	-1.2296	1	11.06	355.5	5.78	29.4	3.227	0.32	0.17	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	82	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1134 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 2.86 · TPSA 71.2	38.8	0.43	2.0794	-1.1941	5	7.19	342.4	2.86	71.2	3.087	0.62	0.24	0.61	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
T19 T19	83	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56773904 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 36.5, geometry warning, and strain ΔE = 36.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 4.54 · TPSA 58.0	39.0	0.59	0.8485	-1.3659	4	36.51	327.4	4.54	58.0	2.582	0.62	0.17	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 36.5
T19 T19	84	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29324102 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 30.7, geometry warning, and strain ΔE = 30.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 2.55 · TPSA 82.6	37.3	0.62	0.3216	-1.2259	9	30.69	394.5	2.55	82.6	2.279	0.62	0.23	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 30.7
T19 T19	85	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_13 43% of hydrophobic surface appears solvent-exposed (9/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 2.66 · TPSA 66.0	36.7	0.60	0.6272	-1.2608	9	17.42	358.4	2.66	66.0	3.444	0.62	0.24	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes
T19 T19	86	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_973 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.4 · logP 5.83 · TPSA 30.0	40.5	0.38	2.7391	-1.2929	2	9.42	329.4	5.83	30.0	2.237	0.58	0.21	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash
T19 T19	87	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_356 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.3 · logP 5.23 · TPSA 24.7	36.6	0.60	0.4158	-1.2050	2	14.24	460.3	5.23	24.7	4.974	0.20	0.23	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T19 T19	88	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_8 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 15 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 353.4 · logP 4.08 · TPSA 54.8	36.7	0.57	0.6711	-1.1934	6	12.84	353.4	4.08	54.8	2.748	0.43	0.17	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash
T19 T19	89	3 Front 3	Binding Weak Geometry Bad Data Complete Action Reject	Z56782307 well-buried hydrophobics, reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein clashes; high strain Δ 42.7, geometry warning, and strain ΔE = 42.7 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 410.5 · logP 1.48 · TPSA 109.4	34.7	0.23	3.8760	-1.1680	0	42.71	410.5	1.48	109.4	2.915	0.70	0.16	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes; high strain Δ 42.7
T19 T19	90	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_152 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 30.9, geometry warning, and strain ΔE = 30.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.8 · logP 1.98 · TPSA 100.6	41.5	0.48	1.6750	-1.2488	2	30.86	389.8	1.98	100.6	3.653	0.70	0.30	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 30.9
T19 T19	91	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56918206 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 3.61 · TPSA 79.3	34.2	0.44	2.6926	-1.4221	9	17.19	292.3	3.61	79.3	2.361	0.70	0.19	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T19 T19	92	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_161 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.8 · logP 0.95 · TPSA 126.7	40.4	0.48	1.9925	-1.3085	3	20.80	376.8	0.95	126.7	3.516	0.63	0.26	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 20.8
T19 T19	93	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56863527 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.8 · logP 4.30 · TPSA 85.1	37.3	0.56	1.6546	-1.4030	6	11.10	371.8	4.30	85.1	2.405	0.40	0.23	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes
T19 T19	94	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2997 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.3 · logP 2.77 · TPSA 85.1	31.3	0.37	3.4440	-1.3917	2	10.25	304.3	2.77	85.1	3.476	0.30	0.13	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T19 T19	95	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_200 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 2.73 · TPSA 75.3	39.3	0.34	3.0810	-1.2286	1	11.41	346.4	2.73	75.3	3.491	0.58	0.21	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T19 T19	96	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_151 39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.8 · logP 1.81 · TPSA 100.6	36.4	0.51	1.0304	-1.1605	7	28.94	393.8	1.81	100.6	3.681	0.70	0.24	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 28.9
T19 T19	97	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_204 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.0, geometry warning, and strain ΔE = 20.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.4 · logP 4.84 · TPSA 24.7	37.3	0.43	1.2930	-1.1050	0	20.04	431.4	4.84	24.7	5.096	0.46	0.25	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.0
T19 T19	98	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_162 53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 30.7, geometry warning, and strain ΔE = 30.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.2 · logP 1.60 · TPSA 126.7	34.3	0.56	0.8545	-1.2440	9	30.69	411.2	1.60	126.7	3.620	0.63	0.30	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 30.7
T19 T19	99	3 Front 3	Binding Weak Geometry Bad Data Complete Action Reject	ulfkktlib_2778 reasonable synthesis profile Details Why selected: good contact coverage. Main concern: geometry warning; 18 clashes; 2 protein clashes and geometry warning. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 333.4 · logP 5.35 · TPSA 49.6	26.3	0.26	3.8110	-1.2248	10	6.04	333.4	5.35	49.6	1.989	0.50	0.15	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 2 protein clashes
T19 T19	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_414 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 2 protein contact clashes; 1 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 330.4 · logP 3.58 · TPSA 51.1	43.6	0.55	1.0766	-1.2518	3	20.59	330.4	3.58	51.1	2.161	0.62	0.24	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 20.6
T19 T19	101	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31232366 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 3 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 345.8 · logP 5.56 · TPSA 37.8	43.4	0.55	0.7826	-1.2436	2	17.20	345.8	5.56	37.8	1.816	0.50	0.27	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; 1 cofactor-context clash
T19 T19	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_101 well-buried hydrophobics 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 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.5 · logP 2.23 · TPSA 70.9	42.2	0.55	1.6979	-1.3746	1	25.76	341.5	2.23	70.9	4.781	0.62	0.18	0.67	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; moderate strain Δ 25.8
T19 T19	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_98 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 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 377.4 · logP 3.25 · TPSA 83.4	40.9	0.41	2.7021	-1.2659	0	28.70	377.4	3.25	83.4	2.709	0.58	0.23	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 28.7
T19 T19	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56948577 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.8 · logP 4.24 · TPSA 72.0	40.8	0.56	0.8832	-1.2642	2	25.40	369.8	4.24	72.0	2.045	0.43	0.23	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 25.4
T19 T19	105	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511374 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 40.6, geometry warning, and strain ΔE = 40.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.44 · TPSA 75.1	40.6	0.56	1.4923	-1.4707	2	40.61	331.4	3.44	75.1	2.294	0.58	0.23	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 40.6
T19 T19	106	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z184977544 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 34.7, geometry warning, and strain ΔE = 34.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.4 · logP 1.73 · TPSA 104.2	39.3	0.46	2.3586	-1.2979	5	34.66	339.4	1.73	104.2	2.099	0.70	0.27	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 34.7
T19 T19	107	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57122620 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.3 · logP 4.17 · TPSA 69.1	39.0	0.53	1.5616	-1.3551	4	18.71	320.3	4.17	69.1	2.450	0.50	0.17	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T19 T19	108	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2588038997 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 19 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.8 · logP 5.51 · TPSA 54.4	39.2	0.40	2.0875	-1.2192	0	16.89	366.8	5.51	54.4	2.286	0.46	0.17	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 1 protein clash
T19 T19	109	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_62 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.3 · logP 3.43 · TPSA 64.7	39.2	0.41	3.1990	-1.4362	4	17.42	376.3	3.43	64.7	2.301	0.62	0.23	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T19 T19	110	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_48 Hydrophobic burial looks adequate: 20% exposed (4/20 atoms). No penalty flagged. Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein contact clashes; 2 cofactor-context clashes; high strain Δ 37.7, geometry warning, and strain ΔE = 37.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.5 · logP 2.27 · TPSA 98.3	38.8	0.58	0.2927	-1.2186	4	37.67	378.5	2.27	98.3	3.335	0.58	0.29	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; 2 cofactor-context clashes; high strain Δ 37.7
T19 T19	111	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_98 Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 3 clashes; 2 protein clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 2.41 · TPSA 112.8	38.6	0.47	2.1194	-1.2851	5	19.18	369.5	2.41	112.8	3.487	0.58	0.32	0.64	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
T19 T19	112	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_26 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.5 · logP 4.20 · TPSA 68.3	37.8	0.41	2.7871	-1.3257	1	19.05	402.5	4.20	68.3	2.677	0.40	0.21	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T19 T19	113	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56775819 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 1.67 · TPSA 140.7	41.1	0.46	2.5210	-1.4151	2	16.18	364.4	1.67	140.7	2.474	0.60	0.17	0.55	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
T19 T19	114	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49732247 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 40.2, geometry warning, and strain ΔE = 40.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 1.70 · TPSA 107.9	38.1	0.42	3.0349	-1.5238	2	40.19	311.3	1.70	107.9	2.498	0.70	0.21	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 40.2
T19 T19	115	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18970050 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.3 · logP 5.46 · TPSA 59.8	38.9	0.48	1.7915	-1.2105	2	14.37	429.3	5.46	59.8	2.133	0.32	0.27	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T19 T19	116	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_145 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 2.66 · TPSA 92.7	42.0	0.47	1.5210	-1.2464	2	15.87	355.4	2.66	92.7	2.713	0.62	0.23	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T19 T19	117	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_81 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 clashes; 7 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 357.4 · logP 2.91 · TPSA 95.4	38.6	0.50	1.2767	-1.1636	6	13.44	357.4	2.91	95.4	2.386	0.58	0.21	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; 1 cofactor-context clash
T19 T19	118	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57907579 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 3.11 · TPSA 78.5	37.9	0.49	1.5123	-1.2006	6	12.34	367.4	3.11	78.5	2.872	0.58	0.21	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T19 T19	119	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_168 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.5 · logP 3.34 · TPSA 99.8	36.3	0.54	1.2658	-1.2680	7	19.06	371.5	3.34	99.8	3.034	0.58	0.17	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T19 T19	120	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2023_19 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.4 · logP 4.16 · TPSA 65.5	39.8	0.35	2.8483	-1.2328	0	19.06	363.4	4.16	65.5	2.402	0.54	0.21	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T19 T19	121	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56889350 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 4.34 · TPSA 78.3	37.1	0.36	2.3907	-1.1626	4	8.19	347.4	4.34	78.3	2.181	0.58	0.17	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T19 T19	122	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49894309 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.4 · logP 3.73 · TPSA 79.6	41.4	0.48	1.7780	-1.2876	2	18.37	354.4	3.73	79.6	2.506	0.58	0.18	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	123	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC233 Hydrophobic burial looks adequate: 22% exposed (5/23 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 17 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 455.6 · logP 0.73 · TPSA 79.2	37.2	0.42	1.3733	-0.9988	5	22.44	455.6	0.73	79.2	3.371	0.66	0.27	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.4
T19 T19	124	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56919893 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 39.3, geometry warning, and strain ΔE = 39.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 0.38 · TPSA 106.5	36.8	0.50	2.0865	-1.3820	7	39.33	369.5	0.38	106.5	2.672	0.70	0.30	0.48	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; high strain Δ 39.3
T19 T19	125	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57300846 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 409.5 · logP 3.58 · TPSA 95.6	41.9	0.45	1.4326	-1.0946	2	15.50	409.5	3.58	95.6	2.189	0.58	0.23	0.67	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
T19 T19	126	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821488 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; 3 cofactor-context clashes, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.0 · logP 5.33 · TPSA 75.3	37.8	0.55	0.5250	-1.1345	3	19.51	447.0	5.33	75.3	2.123	0.28	0.24	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 3 cofactor-context clashes
T19 T19	127	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49605089 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash; 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 418.5 · logP 1.14 · TPSA 132.2	36.0	0.34	2.7856	-1.1796	3	31.26	418.5	1.14	132.2	2.531	0.63	0.27	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 31.3
T19 T19	128	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29370525 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 3.09 · TPSA 79.7	35.2	0.47	1.1942	-1.1460	7	25.69	400.5	3.09	79.7	2.481	0.66	0.17	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 25.7
T19 T19	129	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223755400 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.4 · logP 3.86 · TPSA 85.1	38.4	0.39	2.5292	-1.1834	4	14.15	381.4	3.86	85.1	2.355	0.58	0.25	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	130	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57782579 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes; high strain Δ 37.4, geometry warning, and strain ΔE = 37.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 420.5 · logP 1.80 · TPSA 94.0	37.2	0.26	3.5582	-1.1085	1	37.35	420.5	1.80	94.0	2.944	0.70	0.31	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; high strain Δ 37.4
T19 T19	131	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1589 Hydrophobic burial looks adequate: 20% exposed (5/25 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; 1 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 430.5 · logP 1.36 · TPSA 62.9	35.2	0.36	2.1978	-1.0440	5	27.47	430.5	1.36	62.9	3.572	0.73	0.23	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 27.5
T19 T19	132	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26763660 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 17 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 355.4 · logP 4.64 · TPSA 59.3	38.0	0.38	2.4445	-1.1685	2	14.23	355.4	4.64	59.3	1.869	0.43	0.23	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash; 3 cofactor-context clashes
T19 T19	133	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-35 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.9 · logP 0.85 · TPSA 108.3	34.5	0.47	1.5858	-1.1795	10	25.90	385.9	0.85	108.3	2.936	0.70	0.36	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 25.9
T19 T19	134	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395673 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.25 · TPSA 75.1	38.0	0.27	3.7545	-1.2688	2	10.80	332.4	3.25	75.1	2.023	0.58	0.25	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T19 T19	135	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 Hydrophobic burial looks adequate: 30% exposed (7/23 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	34.6	0.41	1.8444	-1.0962	7	20.20	409.5	3.80	100.6	3.606	0.66	0.30	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 20.2
T19 T19	136	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_11 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 3.89 · TPSA 63.6	38.4	0.42	2.8291	-1.4112	5	6.54	305.4	3.89	63.6	2.223	0.62	0.15	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T19 T19	137	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 Hydrophobic burial looks adequate: 33% exposed (5/15 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 41.4, geometry warning, and strain ΔE = 41.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 0.89 · TPSA 92.0	35.5	0.49	2.4078	-1.4872	5	41.38	348.4	0.89	92.0	3.601	0.66	0.23	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; high strain Δ 41.4
T19 T19	138	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3344 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 36.1, geometry warning, and strain ΔE = 36.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.3 · logP 3.26 · TPSA 72.3	33.4	0.41	2.9567	-1.4060	8	36.05	304.3	3.26	72.3	2.404	0.73	0.24	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 36.1
T19 T19	139	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC225 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 420.0 · logP 1.11 · TPSA 79.0	35.2	0.30	3.2673	-1.1952	3	23.74	420.0	1.11	79.0	4.242	0.70	0.25	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.7
T19 T19	140	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_202 Hydrophobic burial looks adequate: 25% exposed (5/20 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.5 · logP 1.50 · TPSA 80.6	32.2	0.30	3.2252	-1.1958	5	20.62	365.5	1.50	80.6	3.943	0.70	0.15	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 20.6
T19 T19	141	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57728363 47% of hydrophobic surface appears solvent-exposed (9/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.0, geometry warning, and strain ΔE = 30.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.86 · TPSA 106.1	31.3	0.46	2.3858	-1.3650	9	30.03	355.4	1.86	106.1	3.981	0.70	0.21	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.0
T19 T19	142	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_147 Hydrophobic burial looks adequate: 33% exposed (8/24 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 18 clashes; 1 protein contact clash; 1 severe cofactor-context clash; high strain Δ 30.9, geometry warning, and strain ΔE = 30.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.5 · logP 3.62 · TPSA 37.0	31.3	0.51	0.9513	-1.2024	8	30.93	361.5	3.62	37.0	5.046	0.65	0.21	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 1 protein contact clash; 1 severe cofactor-context clash; high strain Δ 30.9
T19 T19	143	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2994 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 4.80 · TPSA 64.4	27.7	0.43	2.0812	-1.1715	4	14.08	400.5	4.80	64.4	3.623	0.15	0.19	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
T19 T19	144	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857952 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein 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 348.4 · logP 1.24 · TPSA 98.5	33.6	0.48	1.8929	-1.3545	9	30.11	348.4	1.24	98.5	1.743	0.70	0.17	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.1
T19 T19	145	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1336 44% of hydrophobic surface appears solvent-exposed (7/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 36.2, geometry warning, and strain ΔE = 36.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.8 · logP 1.48 · TPSA 100.2	29.2	0.37	2.5228	-1.2675	7	36.21	384.8	1.48	100.2	4.437	0.73	0.15	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 36.2
T19 T19	146	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31216321 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 11 clashes; 4 protein contact clashes, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.9 · logP 5.02 · TPSA 50.7	26.6	0.59	0.6965	-1.2977	13	18.00	352.9	5.02	50.7	2.200	0.32	0.15	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T19 T19	147	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_154 Hydrophobic burial looks adequate: 33% exposed (6/18 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.8 · logP 1.81 · TPSA 100.6	32.3	0.32	3.0652	-1.1571	6	23.84	393.8	1.81	100.6	3.697	0.70	0.17	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 23.8
T19 T19	148	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_355 Hydrophobic burial looks adequate: 33% exposed (8/24 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 14 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 486.3 · logP 5.76 · TPSA 24.7	28.0	0.54	0.7422	-1.1336	8	14.62	486.3	5.76	24.7	5.267	0.20	0.27	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T19 T19	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18509801 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.4 · logP 3.00 · TPSA 75.7	43.8	0.48	1.5846	-1.2180	1	23.07	368.4	3.00	75.7	2.121	0.58	0.28	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 23.1
T19 T19	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32749009 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein contact clash; 1 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 441.5 · logP 2.40 · TPSA 83.9	42.1	0.49	0.6559	-1.0278	1	29.34	441.5	2.40	83.9	2.778	0.58	0.27	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 29.3
T19 T19	151	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_118 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 20 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.5 · logP 3.94 · TPSA 50.6	41.2	0.47	1.4324	-1.1479	1	27.25	401.5	3.94	50.6	2.796	0.62	0.19	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 20 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 27.3
T19 T19	152	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56832158 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.4 · logP 3.94 · TPSA 59.3	40.9	0.52	1.6980	-1.3755	2	28.91	306.4	3.94	59.3	3.019	0.62	0.17	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 28.9
T19 T19	153	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_48 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.8 · logP 3.11 · TPSA 100.9	40.3	0.51	1.8336	-1.3593	3	22.82	367.8	3.11	100.9	3.280	0.58	0.28	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 22.8
T19 T19	154	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_64 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; 3 cofactor-context clashes; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.4 · logP 4.08 · TPSA 81.4	38.7	0.52	1.2385	-1.2499	3	21.92	372.4	4.08	81.4	2.160	0.40	0.25	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 21.9
T19 T19	155	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1344 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 26.1, geometry warning, and strain ΔE = 26.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.4 · logP 3.94 · TPSA 68.5	37.5	0.49	0.9927	-1.1185	5	26.08	372.4	3.94	68.5	2.773	0.62	0.22	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 26.1
T19 T19	156	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_189 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.5 · logP 4.26 · TPSA 49.4	36.4	0.35	2.3986	-1.1076	2	12.49	372.5	4.26	49.4	2.334	0.43	0.23	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T19 T19	157	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27614566 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.4 · logP 2.35 · TPSA 95.6	41.8	0.43	2.0081	-1.1818	2	18.32	395.4	2.35	95.6	2.226	0.58	0.28	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes
T19 T19	158	5 Front 5	Binding Weak Geometry Bad Data Complete Action Reject	Z27783184 well-buried hydrophobics, reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 410.5 · logP 3.58 · TPSA 66.5	35.9	0.27	3.2122	-1.1028	1	25.55	410.5	3.58	66.5	2.417	0.62	0.14	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 25.6
T19 T19	159	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56796235 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.9 · logP 2.73 · TPSA 68.6	37.2	0.45	2.0456	-1.2326	6	17.12	410.9	2.73	68.6	2.500	0.58	0.26	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T19 T19	160	5 Front 5	Binding Weak Geometry Bad Data Complete Action Reject	ulfkktlib_4016 well-buried hydrophobics, reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; 1 cofactor-context clash; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 352.4 · logP 1.96 · TPSA 95.2	34.7	0.25	3.8788	-1.1979	3	27.86	352.4	1.96	95.2	2.655	0.70	0.19	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; 1 cofactor-context clash; moderate strain Δ 27.9
T19 T19	161	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_93 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 3.55 · TPSA 74.2	42.1	0.46	2.2464	-1.3108	1	26.42	361.4	3.55	74.2	2.708	0.62	0.23	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 26.4
T19 T19	162	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_101 Hydrophobic burial looks adequate: 26% exposed (5/19 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 21.7, geometry warning, and strain ΔE = 21.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.5 · logP 2.04 · TPSA 114.1	36.6	0.49	1.2523	-1.1617	5	21.67	370.5	2.04	114.1	4.104	0.58	0.25	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 21.7
T19 T19	163	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC223 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.9 · logP 2.13 · TPSA 77.8	39.6	0.44	1.8925	-1.1971	2	21.11	404.9	2.13	77.8	3.011	0.55	0.24	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.1
T19 T19	164	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_147 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 57.1, geometry warning, and strain ΔE = 57.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 1.97 · TPSA 133.5	33.5	0.24	3.7196	-1.1529	1	57.08	374.4	1.97	133.5	2.692	0.70	0.27	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 57.1
T19 T19	165	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56798582 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 3.54 · TPSA 59.4	37.6	0.41	2.6813	-1.2857	6	12.62	388.5	3.54	59.4	2.415	0.62	0.26	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T19 T19	166	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z33480205 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 60.7, geometry warning, and strain ΔE = 60.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 1.54 · TPSA 90.2	31.8	0.38	2.4612	-1.1965	3	60.73	360.4	1.54	90.2	3.062	0.63	0.34	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 60.7
T19 T19	167	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29466222 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 4.52 · TPSA 77.2	33.9	0.42	1.8855	-1.1994	5	13.29	365.4	4.52	77.2	2.234	0.40	0.21	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T19 T19	168	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z86396704 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.5 · logP 3.31 · TPSA 79.8	31.2	0.51	1.4090	-1.2492	10	27.30	355.5	3.31	79.8	2.888	0.58	0.16	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.3
T19 T19	169	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31261051 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.0 · logP 4.39 · TPSA 72.0	31.3	0.50	1.6746	-1.3132	8	21.06	400.0	4.39	72.0	2.605	0.43	0.14	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 21.1
T19 T19	170	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57907392 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 3.70 · TPSA 78.5	36.0	0.47	1.6753	-1.1832	6	19.91	395.5	3.70	78.5	2.985	0.58	0.21	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T19 T19	171	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2998 41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 0.90 · TPSA 81.4	29.7	0.48	1.9809	-1.3288	7	17.64	324.4	0.90	81.4	4.502	0.45	0.23	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T19 T19	172	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1584 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 2.87 · TPSA 67.7	35.6	0.36	2.2534	-1.0711	4	25.22	416.5	2.87	67.7	2.760	0.62	0.23	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 25.2
T19 T19	173	5 Front 5	Binding Weak Geometry Bad Data Complete Action Reject	KB_Leish_97 reasonable synthesis profile Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein clashes and geometry warning. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 361.4 · logP 3.63 · TPSA 74.2	31.9	0.21	4.0751	-1.2065	4	15.34	361.4	3.63	74.2	2.724	0.62	0.17	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes
T19 T19	174	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57784632 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 2 protein clashes; high strain Δ 30.3, geometry warning, and strain ΔE = 30.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 1.09 · TPSA 94.0	34.0	0.27	3.4665	-1.1439	4	30.33	394.5	1.09	94.0	2.914	0.70	0.25	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 2 protein clashes; high strain Δ 30.3
T19 T19	175	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_144 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 2.27 · TPSA 92.7	33.7	0.48	1.5963	-1.2775	8	15.24	341.4	2.27	92.7	2.652	0.62	0.12	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T19 T19	176	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC232 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 17 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 52.0, geometry warning, and strain ΔE = 52.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.49 · TPSA 87.0	31.3	0.49	1.4035	-1.1797	9	51.97	400.5	1.49	87.0	3.022	0.66	0.33	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 52.0
T19 T19	177	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68347496 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 4 cofactor-context clashes; high strain Δ 33.8, geometry warning, and strain ΔE = 33.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.5 · logP 2.58 · TPSA 124.6	24.6	0.52	0.7864	-1.0689	15	33.78	425.5	2.58	124.6	2.008	0.45	0.43	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; 4 cofactor-context clashes; high strain Δ 33.8
T19 T19	178	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_20 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.0, geometry warning, and strain ΔE = 35.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.4 · logP 3.14 · TPSA 55.2	41.2	0.46	1.9090	-1.2386	1	35.05	353.4	3.14	55.2	2.222	0.62	0.19	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.0
T19 T19	179	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_205 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; 3 cofactor-context clashes; moderate strain Δ 26.6, geometry warning, and strain ΔE = 26.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.8 · logP 3.92 · TPSA 67.8	40.1	0.43	2.4187	-1.3213	2	26.60	356.8	3.92	67.8	2.061	0.62	0.21	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 26.6
T19 T19	180	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45635483 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 2.43 · TPSA 106.3	38.9	0.37	2.9121	-1.3101	2	26.29	368.5	2.43	106.3	1.935	0.62	0.23	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 26.3
T19 T19	181	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2065706280 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 29.5, geometry warning, and strain ΔE = 29.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.8 · logP 3.82 · TPSA 62.2	40.2	0.46	2.0920	-1.3496	1	29.53	326.8	3.82	62.2	2.625	0.62	0.15	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 29.5
T19 T19	182	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_125 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 29.6, geometry warning, and strain ΔE = 29.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 4.29 · TPSA 83.0	36.8	0.49	2.6000	-1.3724	3	29.62	395.5	4.29	83.0	2.620	0.40	0.23	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 29.6
T19 T19	183	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30004986 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.3 · logP 3.91 · TPSA 97.4	37.9	0.37	2.3602	-1.1152	1	25.61	462.3	3.91	97.4	2.024	0.44	0.29	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.6
T19 T19	184	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z52584496 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 3.58 · TPSA 79.8	37.9	0.33	2.8425	-1.1639	2	23.79	375.5	3.58	79.8	2.364	0.58	0.29	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 23.8
T19 T19	185	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57454283 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.4 · logP 2.73 · TPSA 82.6	35.2	0.45	1.8950	-1.2603	6	22.13	338.4	2.73	82.6	2.702	0.58	0.21	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.1
T19 T19	186	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1575277625 40% of hydrophobic surface appears solvent-exposed (6/15 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 36.6, geometry warning, and strain ΔE = 36.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 421.4 · logP 1.63 · TPSA 118.4	34.5	0.52	1.0105	-1.1764	6	36.57	421.4	1.63	118.4	3.394	0.58	0.21	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 36.6
T19 T19	187	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_45 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 2.92 · TPSA 88.0	34.8	0.28	3.4147	-1.2162	4	19.10	346.4	2.92	88.0	2.557	0.58	0.34	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; 1 cofactor-context clash
T19 T19	188	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57195671 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.4 · logP 3.90 · TPSA 95.1	35.7	0.48	1.4203	-1.3183	7	18.03	335.4	3.90	95.1	2.319	0.58	0.30	0.59	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
T19 T19	189	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_34 Hydrophobic burial looks adequate: 17% exposed (4/23 atoms). No penalty flagged. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.5 · logP 3.49 · TPSA 79.8	35.2	0.37	1.8394	-1.0685	4	18.37	386.5	3.49	79.8	3.268	0.58	0.23	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; 2 cofactor-context clashes
T19 T19	190	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1037335832 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 5.18 · TPSA 58.0	38.2	0.47	2.1892	-1.3599	3	23.09	341.4	5.18	58.0	2.443	0.50	0.23	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 23.1
T19 T19	191	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57728352 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 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 392.3 · logP 3.45 · TPSA 95.6	36.0	0.49	1.6246	-1.2132	3	29.26	392.3	3.45	95.6	3.212	0.47	0.17	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.3
T19 T19	192	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56175938 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.8 · logP 5.19 · TPSA 58.0	37.1	0.47	1.8093	-1.2634	1	23.54	361.8	5.19	58.0	2.714	0.32	0.21	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.5
T19 T19	193	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49891479 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.0, geometry warning, and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 3.34 · TPSA 79.6	40.9	0.45	2.2651	-1.3172	1	25.03	340.4	3.34	79.6	2.479	0.58	0.18	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.0
T19 T19	194	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_60 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 46.8, geometry warning, and strain ΔE = 46.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.4 · logP 3.66 · TPSA 72.2	36.6	0.49	1.8796	-1.3000	2	46.79	343.4	3.66	72.2	3.649	0.62	0.15	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 46.8
T19 T19	195	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2330 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 21.5, geometry warning, and strain ΔE = 21.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.4 · logP 3.34 · TPSA 88.6	32.7	0.28	2.8583	-1.1041	4	21.52	393.4	3.34	88.6	3.131	0.62	0.23	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 21.5
T19 T19	196	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174642 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein 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 328.4 · logP 3.93 · TPSA 70.9	39.9	0.41	3.0480	-1.4004	1	26.79	328.4	3.93	70.9	2.774	0.62	0.21	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 26.8
T19 T19	197	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_900 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; 3 cofactor-context clashes, geometry warning, and strain ΔE = 19.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.4 · logP 1.17 · TPSA 141.1	33.7	0.29	3.1701	-1.1152	6	19.84	385.4	1.17	141.1	2.830	0.60	0.35	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; 3 cofactor-context clashes
T19 T19	198	6 Front 6	Binding Weak Geometry Bad Data Complete Action Reject	KB_chagas_167 well-buried hydrophobics Details Why selected: well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; high strain Δ 42.2, geometry warning, and strain ΔE = 42.2 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 352.4 · logP 1.94 · TPSA 84.4	30.0	0.24	4.0092	-1.2492	3	42.23	352.4	1.94	84.4	3.795	0.70	0.15	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; high strain Δ 42.2
T19 T19	199	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_169 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 26.1, geometry warning, and strain ΔE = 26.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.5 · logP 3.31 · TPSA 108.1	39.9	0.39	1.6572	-1.0511	1	26.08	425.5	3.31	108.1	2.209	0.58	0.26	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 26.1
T19 T19	200	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68196981 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 1 severe cofactor-context clash; 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 408.9 · logP 3.86 · TPSA 86.7	39.3	0.36	2.3925	-1.1576	1	34.92	408.9	3.86	86.7	1.967	0.62	0.28	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 34.9

Score composition ▼ show

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

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

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

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

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

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

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

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

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

Methodology ▼ show

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

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

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

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

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

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

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

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

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

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

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