Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei ODC · T14

T. brucei PDB 1NJJ

Protein: Ornithine decarboxylase

Binding site: G418 binding site

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

Kept context: A:ORX602

Targets

each capped at 50 ligands

Best-pose candidates

615

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 2 · Dropped 2

Stayed 198 of 200 legacy picks

T14

Native Front 1: 11

200 / 615 shortlisted

Best: Z1069312128 · score 55.0

Pareto layers observed: 11

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

Diversity: novelty 0.45 · close analogs 0

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

Added: KB_HAT_169, OHD_MV-22 · Dropped: Z28139131, TC410

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
T14 T14	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1069312128 strong docking, well-buried hydrophobics, clean safety profile Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 190.2 · logP 1.03 · TPSA 62.0	55.0	0.78	-0.1038	-1.6892	3	14.92	190.2	1.03	62.0	2.479	0.76	0.33	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes
T14 T14	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3513 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 191.3 · logP 1.55 · TPSA 43.8	53.2	0.68	1.4110	-1.8399	4	4.07	191.3	1.55	43.8	2.969	0.76	0.25	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T14 T14	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z382721012 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 169.2 · logP 0.08 · TPSA 73.6	52.0	0.74	0.7772	-1.9582	6	17.64	169.2	0.08	73.6	2.549	0.76	0.32	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T14 T14	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305861 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. 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 237.3 · logP 2.88 · TPSA 49.3	49.0	0.48	2.1442	-1.2376	1	11.60	237.3	2.88	49.3	2.008	0.76	0.30	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T14 T14	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2377 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 197.6 · logP 0.96 · TPSA 73.6	47.3	0.70	0.8090	-1.6878	6	10.99	197.6	0.96	73.6	2.972	0.70	0.22	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 1 protein clash
T14 T14	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57108356 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: 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 218.2 · logP 1.69 · TPSA 70.7	47.6	0.48	2.5846	-1.5145	0	17.98	218.2	1.69	70.7	2.438	0.76	0.29	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T14 T14	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.2 · logP 3.13 · TPSA 91.1	46.2	0.51	1.5541	-1.0362	2	9.32	335.2	3.13	91.1	3.167	0.58	0.38	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T14 T14	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0142 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 214.2 · logP -0.95 · TPSA 107.2	46.2	0.50	2.4482	-1.5627	3	12.50	214.2	-0.95	107.2	3.638	0.73	0.30	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T14 T14	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1255449978 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 184.2 · logP -0.68 · TPSA 77.3	46.3	0.59	1.7514	-1.7693	1	23.84	184.2	-0.68	77.3	3.884	0.70	0.30	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 23.8
T14 T14	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57108748 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.2 · logP 2.87 · TPSA 70.7	46.8	0.42	2.8706	-1.3315	0	16.54	254.2	2.87	70.7	2.062	0.73	0.33	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T14 T14	11	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	1NJJ native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: Native reference ligand. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 500.6 · logP -8.79 · TPSA 257.8	38.7	0.00	-	-	13	-	500.6	-8.79	257.8	6.824	0.50	1.00	0.16	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Native reference ligand
T14 T14	12	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z871871932 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 179.2 · logP -3.25 · TPSA 116.2	55.0	0.60	2.2105	-1.9475	6	16.76	179.2	-3.25	116.2	3.844	0.70	0.36	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 4 clashes; 2 protein clashes
T14 T14	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z111781472 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 266.3 · logP 2.72 · TPSA 52.9	50.3	0.66	0.4277	-1.1491	7	15.92	266.3	2.72	52.9	2.008	0.76	0.30	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T14 T14	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19652710 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 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 305.4 · logP 3.32 · TPSA 68.0	49.6	0.67	0.0775	-1.0985	6	5.21	305.4	3.32	68.0	2.127	0.62	0.30	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes
T14 T14	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2370 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 205.0 · logP -0.18 · TPSA 83.8	47.2	0.63	2.2832	-2.2101	4	15.82	205.0	-0.18	83.8	2.975	0.67	0.38	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T14 T14	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z234853480 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 234.3 · logP 2.07 · TPSA 58.3	47.3	0.62	1.1446	-1.4181	11	10.58	234.3	2.07	58.3	2.679	0.76	0.38	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T14 T14	17	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_373 clean safety profile, 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 257.3 · logP 2.07 · TPSA 69.6	47.2	0.50	2.0518	-1.2476	8	11.84	257.3	2.07	69.6	1.777	0.76	0.39	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T14 T14	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1468 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score 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 158.6 · logP 0.72 · TPSA 63.8	46.8	0.64	2.2672	-2.2431	5	10.87	158.6	0.72	63.8	2.760	0.70	0.22	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T14 T14	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57281539 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.7 · logP 4.12 · TPSA 69.1	46.2	0.60	0.7798	-1.0386	9	7.85	300.7	4.12	69.1	2.330	0.62	0.33	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T14 T14	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956756 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 3.82 · TPSA 53.4	47.4	0.48	1.8894	-1.1029	2	10.39	263.3	3.82	53.4	2.238	0.73	0.30	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T14 T14	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_33 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 246.3 · logP 2.71 · TPSA 70.7	46.4	0.50	2.1409	-1.3966	3	17.18	246.3	2.71	70.7	2.884	0.76	0.33	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T14 T14	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1731 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 186.2 · logP 1.43 · TPSA 63.8	46.2	0.56	2.2643	-1.7404	4	12.51	186.2	1.43	63.8	1.866	0.70	0.26	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T14 T14	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z241957544 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.1 · logP 3.95 · TPSA 49.3	46.4	0.38	3.0915	-1.2181	1	13.57	282.1	3.95	49.3	1.585	0.76	0.30	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T14 T14	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_245 93% of hydrophobic surface is solvent-exposed (14/15 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 22.5 and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 0.04 · TPSA 96.2	44.3	0.49	1.7741	-1.0416	14	22.51	300.4	0.04	96.2	5.018	0.73	0.28	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 22.5
T14 T14	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC231 clean safety profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP -0.55 · TPSA 51.4	44.3	0.59	1.5521	-1.4066	9	13.23	263.3	-0.55	51.4	4.750	0.76	0.29	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T14 T14	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_757 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 205.2 · logP 0.02 · TPSA 75.4	45.2	0.40	3.2207	-1.4588	1	15.62	205.2	0.02	75.4	2.785	0.73	0.29	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T14 T14	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235344915 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 179.2 · logP 1.30 · TPSA 52.5	44.2	0.45	2.9530	-1.6778	4	15.33	179.2	1.30	52.5	3.075	0.76	0.30	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T14 T14	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56763036 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein 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 322.4 · logP 3.61 · TPSA 87.0	44.2	0.46	1.9878	-0.9699	1	27.51	322.4	3.61	87.0	4.155	0.73	0.33	0.63	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 27.5
T14 T14	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2989 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 239.2 · logP 1.65 · TPSA 94.2	41.8	0.42	2.8029	-1.2406	8	11.20	239.2	1.65	94.2	2.977	0.73	0.30	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T14 T14	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 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 286.2 · logP 2.23 · TPSA 111.1	41.0	0.29	3.9650	-1.2053	0	25.35	286.2	2.23	111.1	2.753	0.70	0.33	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 25.4
T14 T14	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19126905 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.4 · logP 3.80 · TPSA 54.5	39.0	0.30	3.6416	-1.0600	9	12.34	292.4	3.80	54.5	2.110	0.73	0.30	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T14 T14	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275022726 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 2 protein clashes; moderate strain Δ 21.2 and strain ΔE = 21.2 kcal/mol. 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	49.5	0.46	2.0042	-1.0763	7	21.24	333.4	2.74	94.5	2.955	0.62	0.42	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 2 protein clashes; moderate strain Δ 21.2
T14 T14	33	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1269163651 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes; high strain Δ 47.2 and strain ΔE = 47.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 208.2 · logP -4.68 · TPSA 105.6	46.9	0.51	2.7802	-1.7340	7	47.23	208.2	-4.68	105.6	5.778	0.70	0.45	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 3 protein clashes; high strain Δ 47.2
T14 T14	34	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3043 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 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 181.2 · logP 0.36 · TPSA 87.6	46.1	0.63	1.6940	-1.8274	4	18.38	181.2	0.36	87.6	2.823	0.67	0.30	0.30	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T14 T14	35	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z50086561 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.3 · logP -0.17 · TPSA 79.8	45.0	0.61	0.6152	-0.9770	11	14.79	309.3	-0.17	79.8	2.213	0.67	0.50	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T14 T14	36	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46032413 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 9 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.8 · logP 4.44 · TPSA 55.1	44.9	0.60	0.7539	-1.0271	13	12.74	338.8	4.44	55.1	2.113	0.73	0.36	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T14 T14	37	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2655 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 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 333.5 · logP 3.22 · TPSA 36.7	44.1	0.52	1.2341	-0.8833	6	9.67	333.5	3.22	36.7	3.299	0.62	0.33	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes
T14 T14	38	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_983 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP 5.03 · TPSA 49.8	44.5	0.51	1.4412	-0.9479	7	4.61	296.3	5.03	49.8	2.346	0.62	0.29	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes
T14 T14	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1037335854 clean safety profile 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 281.1 · logP 2.43 · TPSA 59.3	43.5	0.54	2.2133	-1.5850	11	13.93	281.1	2.43	59.3	3.685	0.76	0.38	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T14 T14	40	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30994396 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 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 309.3 · logP 2.38 · TPSA 83.4	42.6	0.38	2.8000	-1.0108	2	22.49	309.3	2.38	83.4	2.043	0.62	0.35	0.91	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 22.5
T14 T14	41	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_42 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP 2.41 · TPSA 99.1	44.1	0.36	3.0388	-1.0417	4	15.10	295.3	2.41	99.1	2.022	0.70	0.41	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T14 T14	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_35 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.9, geometry warning, and strain ΔE = 39.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 452.0 · logP -0.00 · TPSA 62.4	40.9	0.38	2.3256	-0.7484	2	39.94	452.0	-0.00	62.4	3.797	0.73	0.38	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.9
T14 T14	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26348254 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.4 · logP 2.74 · TPSA 81.4	43.7	0.45	1.9093	-0.9658	2	19.61	330.4	2.74	81.4	1.977	0.62	0.27	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T14 T14	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2876 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.3 · logP 0.54 · TPSA 97.1	40.6	0.46	2.2190	-1.1152	9	17.66	270.3	0.54	97.1	2.514	0.67	0.45	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash
T14 T14	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2737721067 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.59 · TPSA 78.4	42.5	0.43	2.7393	-1.1933	6	20.35	282.3	3.59	78.4	2.360	0.70	0.33	0.69	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 20.3
T14 T14	46	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_18 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.2 · logP 2.58 · TPSA 90.9	42.0	0.36	3.4062	-1.2251	9	5.64	270.2	2.58	90.9	2.297	0.70	0.44	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T14 T14	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44868759 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 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 331.2 · logP 2.90 · TPSA 76.5	40.4	0.32	3.4434	-1.1030	1	21.21	331.2	2.90	76.5	2.857	0.58	0.36	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 21.2
T14 T14	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-29 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 274.3 · logP 3.24 · TPSA 45.1	39.9	0.50	1.7284	-1.0711	11	14.20	274.3	3.24	45.1	2.936	0.67	0.38	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T14 T14	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2300 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.3 · logP 1.39 · TPSA 67.9	42.3	0.39	2.7116	-1.0990	4	31.41	268.3	1.39	67.9	3.120	0.73	0.46	0.75	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 31.4
T14 T14	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56801866 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.3 · logP 3.82 · TPSA 72.2	40.9	0.53	1.2521	-0.9560	13	8.81	318.3	3.82	72.2	2.073	0.62	0.30	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T14 T14	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26396151 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. 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 297.4 · logP 3.21 · TPSA 58.6	39.8	0.47	2.0666	-1.0755	17	15.12	297.4	3.21	58.6	2.380	0.76	0.39	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T14 T14	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_42 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.0, geometry warning, and strain ΔE = 32.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 293.3 · logP -0.09 · TPSA 100.6	39.8	0.44	2.4058	-1.1214	7	32.03	293.3	-0.09	100.6	3.771	0.73	0.32	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.0
T14 T14	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033738 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 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 3.93 · TPSA 57.5	39.2	0.38	2.8430	-1.0724	13	10.32	292.3	3.93	57.5	2.282	0.76	0.33	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T14 T14	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56785135 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein 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 272.3 · logP 2.25 · TPSA 73.1	38.7	0.36	3.1940	-1.1923	9	25.94	272.3	2.25	73.1	2.628	0.76	0.34	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 25.9
T14 T14	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237100734 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.8 · logP 1.80 · TPSA 69.6	37.6	0.25	4.1728	-1.1137	9	22.98	318.8	1.80	69.6	2.099	0.76	0.42	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 23.0
T14 T14	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1343 62% of hydrophobic surface is solvent-exposed (10/16 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 0.99 · TPSA 91.5	38.1	0.40	2.5064	-1.0075	10	16.42	296.4	0.99	91.5	3.586	0.70	0.31	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T14 T14	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56779217 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.7 · logP 4.45 · TPSA 49.3	43.1	0.29	3.6767	-1.0840	1	14.66	297.7	4.45	49.3	1.678	0.73	0.29	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T14 T14	58	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19656164 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.3 · logP 1.69 · TPSA 98.7	40.6	0.32	3.3748	-1.0054	7	16.01	316.3	1.69	98.7	2.133	0.70	0.37	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T14 T14	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3273 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; high strain Δ 69.1, geometry warning, and strain ΔE = 69.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP -0.81 · TPSA 91.2	35.5	0.36	3.4538	-1.2330	1	69.06	265.3	-0.81	91.2	5.236	0.70	0.38	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 69.1
T14 T14	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57233591 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 clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.3 · logP 3.56 · TPSA 66.8	37.0	0.28	3.5618	-0.9140	14	5.77	318.3	3.56	66.8	2.297	0.73	0.42	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T14 T14	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2023_19 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.4 · logP 4.16 · TPSA 65.5	36.1	0.54	1.1281	-0.9053	19	12.11	363.4	4.16	65.5	2.402	0.54	0.33	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T14 T14	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_18 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.1 · logP 0.36 · TPSA 106.4	38.7	0.33	3.2579	-1.1039	4	26.21	347.1	0.36	106.4	4.097	0.73	0.38	0.72	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 26.2
T14 T14	63	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC69 59% of hydrophobic surface appears solvent-exposed (10/17 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; 8 clashes; 3 protein clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.4 · logP 3.34 · TPSA 60.7	35.0	0.31	3.4110	-1.1103	10	21.41	274.4	3.34	60.7	3.910	0.73	0.33	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 21.4
T14 T14	64	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC89 96% of hydrophobic surface is solvent-exposed (24/25 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 24.6 and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.6 · logP 3.56 · TPSA 91.4	31.7	0.18	4.4710	-0.7461	24	24.58	429.6	3.56	91.4	4.540	0.70	0.44	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 24.6
T14 T14	65	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_16 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; 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 394.1 · logP 0.21 · TPSA 106.4	38.6	0.32	3.3403	-1.1333	4	25.57	394.1	0.21	106.4	4.095	0.73	0.37	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 25.6
T14 T14	66	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305875 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein 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 297.3 · logP 2.90 · TPSA 67.8	36.5	0.25	3.9535	-1.0562	10	18.87	297.3	2.90	67.8	2.112	0.76	0.35	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T14 T14	67	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-49 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 275.3 · logP 2.63 · TPSA 58.0	37.3	0.40	2.8203	-1.1382	10	15.77	275.3	2.63	58.0	3.123	0.67	0.38	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T14 T14	68	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_15 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.1 · logP 0.36 · TPSA 106.4	38.6	0.31	3.4868	-1.1427	4	24.22	347.1	0.36	106.4	4.097	0.73	0.38	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.2
T14 T14	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_77 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP 4.09 · TPSA 55.7	42.6	0.49	1.7361	-0.9768	7	14.45	302.4	4.09	55.7	2.346	0.62	0.30	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T14 T14	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_589 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 236.3 · logP 1.57 · TPSA 76.0	42.0	0.47	2.6965	-1.4614	5	19.39	236.3	1.57	76.0	2.649	0.67	0.36	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T14 T14	71	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107406 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 0.36 · TPSA 123.7	41.0	0.35	3.0158	-1.0385	6	14.99	327.4	0.36	123.7	2.702	0.66	0.44	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T14 T14	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_61 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: 2 protein contact clashes; high strain Δ 46.8 and strain ΔE = 46.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 773.1 · logP 7.32 · TPSA 188.1	43.2	0.56	0.0546	-0.4048	4	46.76	773.1	7.32	188.1	5.235	0.20	0.55	0.12	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	2 protein contact clashes; high strain Δ 46.8
T14 T14	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56932065 65% of hydrophobic surface is solvent-exposed (11/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; 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 376.5 · logP 1.67 · TPSA 92.0	40.4	0.53	1.6098	-1.0762	11	37.36	376.5	1.67	92.0	3.622	0.66	0.50	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; high strain Δ 37.4
T14 T14	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_184 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 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 322.4 · logP 1.69 · TPSA 103.2	40.1	0.39	2.4780	-0.9084	8	23.32	322.4	1.69	103.2	2.471	0.70	0.35	0.74	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 23.3
T14 T14	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_346 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 4 protein contact clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.7 · logP 4.42 · TPSA 66.4	39.9	0.56	0.7591	-0.9408	8	18.43	401.7	4.42	66.4	2.567	0.43	0.37	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T14 T14	76	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2504 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.3 · logP 2.37 · TPSA 52.6	40.6	0.49	1.7224	-1.1066	16	15.18	268.3	2.37	52.6	2.771	0.76	0.44	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T14 T14	77	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49549408 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; high strain Δ 31.0, geometry warning, and strain ΔE = 31.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.7 · logP 2.90 · TPSA 85.1	40.6	0.41	3.0745	-1.3819	6	30.96	278.7	2.90	85.1	2.263	0.70	0.37	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.0
T14 T14	78	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0565 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 0.15 · TPSA 144.2	39.1	0.46	2.2419	-1.1610	6	17.62	281.3	0.15	144.2	2.469	0.53	0.36	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T14 T14	79	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56960396 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. 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 315.8 · logP 3.54 · TPSA 58.9	39.1	0.37	3.0227	-1.0393	9	12.71	315.8	3.54	58.9	2.415	0.62	0.33	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T14 T14	80	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26824885 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.4 · logP 4.16 · TPSA 80.9	40.2	0.46	1.7533	-0.9210	6	9.91	350.4	4.16	80.9	2.224	0.40	0.41	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T14 T14	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_29 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 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.3 · logP 2.72 · TPSA 63.8	40.0	0.47	2.2062	-1.2210	8	20.09	254.3	2.72	63.8	1.866	0.67	0.30	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 20.1
T14 T14	82	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC409 94% of hydrophobic surface is solvent-exposed (17/18 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 2.92 · TPSA 91.7	39.0	0.58	0.6467	-0.8939	17	17.22	366.5	2.92	91.7	3.323	0.58	0.46	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes
T14 T14	83	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z424903996 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 366.8 · logP 3.99 · TPSA 79.6	41.2	0.46	1.8577	-0.8455	9	11.25	366.8	3.99	79.6	2.014	0.58	0.33	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T14 T14	84	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z363947412 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.8 · logP 4.53 · TPSA 59.2	38.0	0.52	1.1846	-0.8542	10	12.33	367.8	4.53	59.2	2.677	0.43	0.29	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes
T14 T14	85	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57805337 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 4.75 · TPSA 52.9	38.4	0.52	1.1792	-0.8524	9	13.84	362.5	4.75	52.9	2.692	0.43	0.30	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T14 T14	86	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213671382 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.3 · logP 3.05 · TPSA 90.9	38.9	0.50	1.4121	-0.9503	12	12.57	308.3	3.05	90.9	2.340	0.58	0.28	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T14 T14	87	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56836269 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 20.9, geometry warning, and strain ΔE = 20.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.5 · logP 3.73 · TPSA 52.8	38.1	0.35	2.8541	-0.9102	11	20.85	340.5	3.73	52.8	2.355	0.73	0.35	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 20.9
T14 T14	88	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1412 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 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 253.5 · logP 1.37 · TPSA 81.1	38.3	0.49	2.6568	-1.5984	5	25.00	253.5	1.37	81.1	3.441	0.55	0.30	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 25.0
T14 T14	89	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 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 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 297.3 · logP 2.30 · TPSA 91.4	39.1	0.53	1.7178	-1.2867	16	20.78	297.3	2.30	91.4	2.229	0.70	0.39	0.64	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 20.8
T14 T14	90	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49728376 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 36.7, geometry warning, and strain ΔE = 36.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.3 · logP 1.69 · TPSA 89.4	38.5	0.59	0.7394	-1.0558	17	36.68	328.3	1.69	89.4	2.685	0.73	0.38	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 36.7
T14 T14	91	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49890534 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 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.4 · logP 2.88 · TPSA 73.6	38.9	0.49	1.8103	-1.1212	14	23.87	298.4	2.88	73.6	3.084	0.73	0.36	0.56	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 23.9
T14 T14	92	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213668957 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.8 · logP 4.77 · TPSA 82.4	38.2	0.54	1.0110	-0.8197	11	17.01	405.8	4.77	82.4	2.974	0.40	0.43	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T14 T14	93	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_47 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.8 · logP 3.36 · TPSA 87.6	37.5	0.29	3.4093	-0.9089	7	9.48	337.8	3.36	87.6	2.664	0.58	0.36	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T14 T14	94	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-35 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. 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 240.3 · logP 2.50 · TPSA 58.3	38.6	0.41	3.0687	-1.3991	14	16.27	240.3	2.50	58.3	1.956	0.73	0.38	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T14 T14	95	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_400 100% of hydrophobic surface is solvent-exposed (12/12 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 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 288.3 · logP -0.70 · TPSA 108.3	37.1	0.45	2.3041	-1.2198	12	26.33	288.3	-0.70	108.3	3.420	0.73	0.29	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 26.3
T14 T14	96	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1508915075 90% of hydrophobic surface is solvent-exposed (9/10 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support 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 212.2 · logP -0.27 · TPSA 105.4	38.1	0.38	3.3915	-1.4973	9	15.95	212.2	-0.27	105.4	3.489	0.70	0.36	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T14 T14	97	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 3.09 · TPSA 90.3	39.1	0.57	1.3490	-1.2328	11	31.35	347.4	3.09	90.3	3.026	0.62	0.34	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.4
T14 T14	98	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56900756 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 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 342.7 · logP 4.80 · TPSA 41.1	37.2	0.32	3.2705	-0.9623	4	22.40	342.7	4.80	41.1	2.282	0.54	0.28	0.84	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 22.4
T14 T14	99	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27504791 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; high strain Δ 34.8, geometry warning, and strain ΔE = 34.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.38 · TPSA 135.0	36.2	0.17	4.5555	-0.8484	3	34.82	400.5	1.38	135.0	2.593	0.63	0.51	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; high strain Δ 34.8
T14 T14	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56774766 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 29.8, geometry warning, and strain ΔE = 29.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.5 · logP 3.86 · TPSA 43.8	37.3	0.52	1.6439	-1.0127	12	29.85	356.5	3.86	43.8	2.200	0.59	0.34	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 29.8
T14 T14	101	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56863527 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.8 · logP 4.30 · TPSA 85.1	36.1	0.32	2.8355	-0.8723	1	24.64	371.8	4.30	85.1	2.405	0.40	0.36	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.6
T14 T14	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033750 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 3.94 · TPSA 76.0	39.8	0.48	1.4954	-0.8457	15	24.52	352.4	3.94	76.0	2.395	0.73	0.42	0.82	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 24.5
T14 T14	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_137 55% of hydrophobic surface appears solvent-exposed (11/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 1.99 · TPSA 102.3	34.9	0.28	3.4903	-0.9114	11	13.13	374.4	1.99	102.3	4.146	0.73	0.36	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T14 T14	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	38.8	0.28	3.7603	-1.1216	7	14.27	271.3	2.23	72.7	2.818	0.73	0.38	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T14 T14	105	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_202 75% of hydrophobic surface is solvent-exposed (15/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 365.5 · logP 1.50 · TPSA 80.6	34.0	0.34	2.7614	-0.8141	15	15.46	365.5	1.50	80.6	3.943	0.70	0.41	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T14 T14	106	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_273 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 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.7 · logP 3.24 · TPSA 63.8	39.9	0.48	2.1682	-1.2267	8	20.99	270.7	3.24	63.8	1.925	0.67	0.30	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 21.0
T14 T14	107	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK6 clean safety profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 4.49 · TPSA 58.9	33.7	0.30	3.7679	-1.0976	15	20.41	340.4	4.49	58.9	3.367	0.76	0.38	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 20.4
T14 T14	108	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 100% of hydrophobic surface is solvent-exposed (12/12 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP -0.53 · TPSA 92.0	38.8	0.45	2.9636	-1.4479	12	25.66	280.3	-0.53	92.0	3.788	0.70	0.47	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 25.7
T14 T14	109	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_76 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 303.4 · logP 2.51 · TPSA 67.7	42.5	0.48	1.7367	-0.9488	7	13.83	303.4	2.51	67.7	2.507	0.62	0.30	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T14 T14	110	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57061994 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.4 · logP 1.75 · TPSA 70.6	34.1	0.30	3.6595	-1.1148	13	17.59	292.4	1.75	70.6	2.759	0.70	0.44	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T14 T14	111	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1162463429 100% of hydrophobic surface is solvent-exposed (10/10 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 5 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 242.2 · logP -1.51 · TPSA 104.5	34.3	0.27	4.1640	-1.2924	10	15.84	242.2	-1.51	104.5	3.376	0.73	0.22	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T14 T14	112	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46095090 clean safety profile, 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 282.3 · logP 3.06 · TPSA 55.8	37.9	0.40	2.5855	-1.0843	16	15.39	282.3	3.06	55.8	2.176	0.76	0.36	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T14 T14	113	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956789 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.2 · logP 4.87 · TPSA 33.1	37.4	0.41	2.4549	-1.1376	16	8.67	326.2	4.87	33.1	2.252	0.73	0.33	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T14 T14	114	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_143 50% of hydrophobic surface appears solvent-exposed (8/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; 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 302.4 · logP -0.56 · TPSA 88.8	32.6	0.34	3.2177	-1.0657	8	51.97	302.4	-0.56	88.8	4.002	0.73	0.24	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 52.0
T14 T14	115	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45800144 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.4 · logP 3.18 · TPSA 38.2	33.1	0.24	3.9759	-0.9937	5	14.04	308.4	3.18	38.2	2.847	0.55	0.30	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T14 T14	116	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46108264 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.3 · logP 4.13 · TPSA 70.4	34.1	0.22	4.3439	-0.9864	14	16.70	317.3	4.13	70.4	2.226	0.73	0.41	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes
T14 T14	117	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46031461 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 4.53 · TPSA 37.3	34.0	0.23	4.2454	-1.0774	15	11.45	298.3	4.53	37.3	1.906	0.73	0.41	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes
T14 T14	118	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-28 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 300.4 · logP 3.75 · TPSA 45.1	36.1	0.49	1.8816	-1.0563	13	16.23	300.4	3.75	45.1	2.740	0.55	0.36	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T14 T14	119	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44495828 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; high strain Δ 59.9, geometry warning, and strain ΔE = 59.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.8 · logP 3.59 · TPSA 90.7	33.4	0.34	3.1786	-0.9745	4	59.88	350.8	3.59	90.7	2.741	0.58	0.28	0.69	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 59.9
T14 T14	120	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 4.31 · TPSA 69.9	33.6	0.21	4.1855	-0.9159	15	11.65	342.4	4.31	69.9	2.737	0.76	0.42	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T14 T14	121	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501485351 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.6, geometry warning, and strain ΔE = 38.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.8 · logP 2.66 · TPSA 96.0	39.7	0.46	2.0320	-0.9178	7	38.62	365.8	2.66	96.0	3.153	0.62	0.39	0.65	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 38.6
T14 T14	122	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57018794 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 351.2 · logP 4.59 · TPSA 76.2	38.9	0.47	1.6924	-0.9563	8	13.88	351.2	4.59	76.2	2.693	0.51	0.31	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T14 T14	123	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.8 · logP 2.73 · TPSA 72.7	39.5	0.38	2.7702	-1.0811	10	13.10	305.8	2.73	72.7	3.055	0.62	0.52	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T14 T14	124	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1020 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 42.2, geometry warning, and strain ΔE = 42.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.3 · logP 0.30 · TPSA 119.7	38.5	0.47	1.9315	-1.0521	6	42.17	310.3	0.30	119.7	3.048	0.67	0.41	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 42.2
T14 T14	125	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z17465528 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 362.5 · logP 3.28 · TPSA 73.8	37.2	0.35	3.1301	-0.9738	9	16.36	362.5	3.28	73.8	3.199	0.62	0.36	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T14 T14	126	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44089721 53% of hydrophobic surface appears solvent-exposed (10/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.4 · logP 2.08 · TPSA 37.6	37.1	0.28	4.2119	-1.2332	10	17.74	291.4	2.08	37.6	3.756	0.73	0.50	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T14 T14	127	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z167105928 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 28.5, geometry warning, and strain ΔE = 28.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.5 · logP 3.06 · TPSA 72.7	39.3	0.46	1.8985	-0.9442	9	28.52	353.5	3.06	72.7	2.269	0.62	0.32	0.78	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 28.5
T14 T14	128	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_69 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 29.1, geometry warning, and strain ΔE = 29.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.4 · logP 2.12 · TPSA 132.4	37.3	0.50	1.3531	-0.8459	14	29.07	407.4	2.12	132.4	2.529	0.52	0.53	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 29.1
T14 T14	129	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29294093 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; very favorable intra outlier; high strain Δ 32.6, geometry warning, and strain ΔE = 32.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 491.6 · logP 2.75 · TPSA 122.3	36.1	0.41	3.1787	-0.7324	15	32.56	491.6	2.75	122.3	3.193	0.55	0.48	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; very favorable intra outlier; high strain Δ 32.6
T14 T14	130	5 Front 5	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; 8 clashes; 2 protein clashes; moderate strain Δ 23.4, geometry warning, and strain ΔE = 23.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 3.21 · TPSA 83.6	37.3	0.43	2.6353	-1.2043	15	23.43	301.3	3.21	83.6	2.149	0.70	0.39	0.44	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 23.4
T14 T14	131	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_217 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 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 308.4 · logP 2.15 · TPSA 94.0	37.5	0.46	2.1061	-1.0030	13	19.93	308.4	2.15	94.0	2.531	0.58	0.33	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T14 T14	132	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_98 82% of hydrophobic surface is solvent-exposed (14/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; high strain Δ 45.8, geometry warning, and strain ΔE = 45.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.5 · logP 1.83 · TPSA 114.1	35.2	0.47	1.8513	-0.9202	14	45.80	370.5	1.83	114.1	4.287	0.70	0.45	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; high strain Δ 45.8
T14 T14	133	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_3 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 363.4 · logP 2.73 · TPSA 106.0	38.8	0.41	2.5978	-0.9357	10	14.40	363.4	2.73	106.0	2.611	0.58	0.37	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T14 T14	134	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_167 68% of hydrophobic surface is solvent-exposed (13/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.6, geometry warning, and strain ΔE = 30.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 1.94 · TPSA 84.4	35.2	0.37	2.7851	-0.9177	13	30.64	352.4	1.94	84.4	3.959	0.70	0.44	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.6
T14 T14	135	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56765438 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. 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 324.3 · logP 3.45 · TPSA 87.6	34.8	0.39	2.8079	-1.0264	15	10.13	324.3	3.45	87.6	2.842	0.58	0.32	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T14 T14	136	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_44 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.3 · logP 1.46 · TPSA 110.9	35.4	0.26	4.0469	-1.1088	7	26.71	283.3	1.46	110.9	2.406	0.63	0.54	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 26.7
T14 T14	137	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49732247 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 clashes; 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 311.3 · logP 1.70 · TPSA 107.9	36.2	0.29	4.0384	-1.1947	10	24.42	311.3	1.70	107.9	2.498	0.70	0.40	0.49	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 24.4
T14 T14	138	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547459 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 1.56 · TPSA 83.8	34.6	0.24	4.3923	-1.1823	13	20.43	271.3	1.56	83.8	2.084	0.73	0.36	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 20.4
T14 T14	139	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1530532754 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.0 · logP 3.94 · TPSA 30.0	32.8	0.48	1.4499	-0.8103	21	21.17	404.0	3.94	30.0	2.279	0.58	0.32	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 21.2
T14 T14	140	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44877509 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 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 326.3 · logP 2.45 · TPSA 90.6	35.2	0.32	3.2622	-1.0159	7	25.93	326.3	2.45	90.6	2.764	0.50	0.42	0.59	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 25.9
T14 T14	141	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_49 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP 2.91 · TPSA 87.6	38.2	0.35	2.9987	-0.9392	9	11.81	317.4	2.91	87.6	2.533	0.58	0.38	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T14 T14	142	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_1 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 464.4 · logP 3.89 · TPSA 63.0	33.1	0.31	3.1866	-0.7972	7	22.66	464.4	3.89	63.0	4.256	0.50	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; moderate strain Δ 22.7
T14 T14	143	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18499260 100% of hydrophobic surface is solvent-exposed (12/12 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein 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 265.3 · logP 1.23 · TPSA 76.6	35.8	0.38	3.1790	-1.3210	12	30.74	265.3	1.23	76.6	3.526	0.73	0.37	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; high strain Δ 30.7
T14 T14	144	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_272 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 270.7 · logP 3.24 · TPSA 63.8	40.1	0.46	2.2701	-1.1810	8	17.15	270.7	3.24	63.8	1.860	0.67	0.30	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash
T14 T14	145	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46095146 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.3 · logP 2.76 · TPSA 66.8	39.1	0.45	2.4337	-1.2978	16	16.96	268.3	2.76	66.8	2.272	0.76	0.44	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T14 T14	146	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC234 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 44.8, geometry warning, and strain ΔE = 44.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.5 · logP 1.99 · TPSA 83.8	32.5	0.48	1.7026	-0.9082	19	44.77	371.5	1.99	83.8	2.896	0.70	0.32	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 44.8
T14 T14	147	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27550258 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.4 · logP 4.45 · TPSA 75.4	36.5	0.37	2.4660	-0.8072	7	12.35	385.4	4.45	75.4	2.035	0.40	0.38	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T14 T14	148	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_75 73% of hydrophobic surface is solvent-exposed (16/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. 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	35.8	0.52	0.9876	-0.7817	16	24.79	369.5	2.86	86.9	3.481	0.58	0.40	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 24.8
T14 T14	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49719002 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 1.69 · TPSA 110.9	36.3	0.34	3.9655	-1.5295	11	24.54	280.7	1.69	110.9	2.708	0.70	0.45	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 24.5
T14 T14	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57329641 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.3 · logP 1.77 · TPSA 99.6	34.6	0.31	3.3750	-1.0219	12	28.99	300.3	1.77	99.6	2.518	0.73	0.33	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 29.0
T14 T14	151	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_154 67% of hydrophobic surface is solvent-exposed (12/18 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein 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 393.8 · logP 1.81 · TPSA 100.6	35.3	0.39	2.6112	-0.9639	12	29.18	393.8	1.81	100.6	3.697	0.70	0.36	0.63	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 29.2
T14 T14	152	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_64 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 418.5 · logP 3.13 · TPSA 77.3	31.2	0.30	3.1415	-0.7409	18	9.33	418.5	3.13	77.3	2.114	0.55	0.37	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T14 T14	153	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28134909 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.4 · logP 4.86 · TPSA 54.9	33.6	0.30	3.2851	-0.8655	17	12.94	339.4	4.86	54.9	1.809	0.62	0.41	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes
T14 T14	154	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC270 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein clashes 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	34.8	0.32	3.6822	-1.2496	16	13.59	281.3	2.60	71.2	2.084	0.73	0.38	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T14 T14	155	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_164 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 2.44 · TPSA 106.8	38.1	0.40	2.3027	-0.9153	8	19.00	337.4	2.44	106.8	2.764	0.58	0.34	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T14 T14	156	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511374 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 331.4 · logP 3.44 · TPSA 75.1	38.4	0.42	2.3176	-0.9930	9	23.67	331.4	3.44	75.1	2.294	0.58	0.36	0.57	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 23.7
T14 T14	157	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49891479 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 3.34 · TPSA 79.6	38.6	0.46	1.8222	-0.9489	11	26.98	340.4	3.34	79.6	2.479	0.58	0.46	0.56	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 27.0
T14 T14	158	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z126938572 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 28.1, geometry warning, and strain ΔE = 28.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 2.82 · TPSA 67.3	36.1	0.41	2.1824	-0.8508	14	28.05	351.4	2.82	67.3	2.032	0.62	0.39	0.79	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 28.1
T14 T14	159	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK178 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 37.8, geometry warning, and strain ΔE = 37.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.5 · logP 1.19 · TPSA 96.2	35.9	0.39	2.6328	-0.9115	12	37.77	383.5	1.19	96.2	2.535	0.70	0.36	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 37.8
T14 T14	160	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z64375248 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 303.7 · logP 3.44 · TPSA 94.5	36.2	0.45	2.6106	-1.2996	15	19.34	303.7	3.44	94.5	2.711	0.62	0.36	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T14 T14	161	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_191 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.5 · logP 3.51 · TPSA 93.3	36.1	0.33	3.3422	-0.9737	12	16.18	387.5	3.51	93.3	2.332	0.58	0.43	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T14 T14	162	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_376 42% of hydrophobic surface appears solvent-exposed (8/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP 2.08 · TPSA 108.1	36.5	0.37	2.5616	-0.8518	8	20.12	350.5	2.08	108.1	3.997	0.58	0.37	0.75	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 20.1
T14 T14	163	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_13 57% of hydrophobic surface appears solvent-exposed (12/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. 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	36.1	0.41	2.1981	-0.8113	12	24.82	358.4	2.66	66.0	3.444	0.62	0.40	0.58	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 24.8
T14 T14	164	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0542 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; high strain Δ 49.2, geometry warning, and strain ΔE = 49.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP -0.02 · TPSA 179.1	37.9	0.45	1.9905	-1.0452	8	49.17	337.4	-0.02	179.1	2.317	0.60	0.48	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 49.2
T14 T14	165	6 Front 6	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; 6 clashes; 1 protein clash; 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 395.5 · logP 3.70 · TPSA 78.5	37.8	0.44	1.9076	-0.7975	10	26.08	395.5	3.70	78.5	2.985	0.58	0.37	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 26.1
T14 T14	166	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395673 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes 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	36.6	0.32	3.1776	-0.9283	12	10.39	332.4	3.25	75.1	2.023	0.58	0.44	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T14 T14	167	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_115 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 5 protein contact clashes, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 445.6 · logP 2.33 · TPSA 72.9	36.0	0.40	1.8806	-0.6676	15	19.22	445.6	2.33	72.9	3.055	0.62	0.50	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes
T14 T14	168	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44426076 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 18 clashes; 7 protein contact clashes; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.8 · logP 3.31 · TPSA 92.3	35.1	0.39	2.3120	-0.8371	14	20.19	380.8	3.31	92.3	2.391	0.58	0.37	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 7 protein contact clashes; moderate strain Δ 20.2
T14 T14	169	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3174 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 261.7 · logP 1.15 · TPSA 94.5	34.7	0.39	2.9677	-1.2159	10	26.25	261.7	1.15	94.5	2.653	0.63	0.29	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.2
T14 T14	170	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_52 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 329.4 · logP 3.72 · TPSA 90.7	34.7	0.28	3.4563	-0.8847	9	13.03	329.4	3.72	90.7	2.031	0.58	0.24	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T14 T14	171	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_59 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 371.4 · logP 2.53 · TPSA 103.8	34.4	0.34	2.9165	-0.8589	13	12.31	371.4	2.53	103.8	2.915	0.58	0.36	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T14 T14	172	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z14116972 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 50.9, geometry warning, and strain ΔE = 50.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 2.99 · TPSA 107.6	32.8	0.26	3.7101	-0.8819	6	50.87	400.5	2.99	107.6	2.728	0.62	0.40	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; high strain Δ 50.9
T14 T14	173	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2235487241 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 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 317.8 · logP 3.81 · TPSA 69.6	33.6	0.31	3.6148	-1.0927	17	20.60	317.8	3.81	69.6	2.241	0.65	0.47	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 20.6
T14 T14	174	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_133 67% of hydrophobic surface is solvent-exposed (12/18 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 2.08 · TPSA 106.2	32.3	0.26	3.6189	-0.9329	12	22.36	344.3	2.08	106.2	4.172	0.73	0.34	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 22.4
T14 T14	175	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27434474 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 46.0, geometry warning, and strain ΔE = 46.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.3 · logP 4.12 · TPSA 87.6	31.8	0.38	2.3885	-0.8919	7	45.98	438.3	4.12	87.6	2.831	0.43	0.37	0.69	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 46.0
T14 T14	176	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_99 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 39.6, geometry warning, and strain ΔE = 39.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 415.5 · logP 1.91 · TPSA 106.5	36.0	0.40	2.1531	-0.7694	11	39.58	415.5	1.91	106.5	2.522	0.66	0.37	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 39.6
T14 T14	177	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_211 Hydrophobic burial looks adequate: 35% exposed (8/23 atoms). No penalty flagged. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 33.1, geometry warning, and strain ΔE = 33.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 2.76 · TPSA 60.6	31.7	0.23	3.8234	-0.8272	8	33.11	375.5	2.76	60.6	3.792	0.65	0.33	0.87	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 33.1
T14 T14	178	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57676781 reasonable synthesis profile 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 379.3 · logP 4.77 · TPSA 56.2	30.7	0.35	2.8233	-0.9451	15	8.27	379.3	4.77	56.2	2.850	0.43	0.32	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T14 T14	179	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30879420 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 3.21 · TPSA 64.0	33.1	0.29	3.5489	-0.9215	15	21.38	348.4	3.21	64.0	1.988	0.62	0.39	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.4
T14 T14	180	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_41 77% of hydrophobic surface is solvent-exposed (17/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 17 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.4 · logP 3.72 · TPSA 69.7	30.6	0.33	3.2297	-0.8764	17	16.70	376.4	3.72	69.7	3.793	0.62	0.32	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein clashes
T14 T14	181	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; 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 302.2 · logP 1.94 · TPSA 131.4	37.7	0.32	4.0940	-1.3032	9	21.57	302.2	1.94	131.4	2.911	0.66	0.44	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 21.6
T14 T14	182	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z126938578 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 24.3, geometry warning, and strain ΔE = 24.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 2.54 · TPSA 76.6	35.8	0.42	2.1975	-0.8727	14	24.33	365.4	2.54	76.6	2.212	0.58	0.37	0.76	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 24.3
T14 T14	183	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 60% of hydrophobic surface is solvent-exposed (9/15 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; high strain Δ 30.8, geometry warning, and strain ΔE = 30.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 0.89 · TPSA 92.0	37.8	0.36	3.5413	-1.2114	9	30.83	348.4	0.89	92.0	3.601	0.66	0.49	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; high strain Δ 30.8
T14 T14	184	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56831485 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.0 · logP 5.64 · TPSA 75.3	30.4	0.47	1.3244	-0.7433	14	29.36	461.0	5.64	75.3	2.175	0.17	0.51	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 29.4
T14 T14	185	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC487 73% of hydrophobic surface is solvent-exposed (16/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein 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 427.5 · logP 3.96 · TPSA 100.6	32.4	0.36	2.7503	-0.8808	16	22.82	427.5	3.96	100.6	3.829	0.66	0.40	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.8
T14 T14	186	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC275 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; 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 299.3 · logP 2.74 · TPSA 71.2	37.7	0.44	2.6324	-1.3072	16	20.02	299.3	2.74	71.2	2.156	0.73	0.40	0.73	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 20.0
T14 T14	187	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56792679 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.3 · logP 2.41 · TPSA 83.1	30.8	0.21	4.3321	-1.0633	14	23.94	283.3	2.41	83.1	2.725	0.70	0.34	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 23.9
T14 T14	188	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_335 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 43.9, geometry warning, and strain ΔE = 43.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.3 · logP 0.85 · TPSA 89.8	33.7	0.34	3.1934	-1.0322	15	43.95	300.3	0.85	89.8	2.174	0.73	0.39	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 43.9
T14 T14	189	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_46 38% of hydrophobic surface appears solvent-exposed (9/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 478.4 · logP 3.61 · TPSA 72.2	34.5	0.41	2.2675	-0.7554	9	25.32	478.4	3.61	72.2	4.400	0.50	0.37	0.63	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 25.3
T14 T14	190	6 Front 6	Binding Weak Geometry Bad Data Complete Action Reject	MK23 well-buried hydrophobics Details Why selected: partial native-contact recall and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 3 protein clashes; high strain Δ 34.8, geometry warning, and strain ΔE = 34.8 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 516.7 · logP 2.33 · TPSA 89.4	28.8	0.12	4.7265	-0.6917	7	34.81	516.7	2.33	89.4	3.549	0.55	0.43	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes; high strain Δ 34.8
T14 T14	191	6 Front 6	Binding Weak Geometry Bad Data Complete Action Reject	OHD_TbNat_145 70% of hydrophobic surface is solvent-exposed (16/23 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein clashes and geometry warning. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 364.5 · logP 3.80 · TPSA 66.3	27.2	0.21	4.6036	-0.9659	16	17.57	364.5	3.80	66.3	4.048	0.62	0.29	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes
T14 T14	192	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_150 67% of hydrophobic surface is solvent-exposed (12/18 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes; high strain Δ 32.2, geometry warning, and strain ΔE = 32.2 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	33.9	0.35	3.2721	-1.0750	12	32.23	375.8	1.67	100.6	3.534	0.70	0.36	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; high strain Δ 32.2
T14 T14	193	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_301 79% of hydrophobic surface is solvent-exposed (22/28 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 412.6 · logP 3.99 · TPSA 45.9	25.9	0.39	2.3742	-0.7619	22	16.98	412.6	3.99	45.9	4.900	0.55	0.41	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 1 protein clash
T14 T14	194	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19316194 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; 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 353.4 · logP 2.77 · TPSA 73.3	37.4	0.37	2.7562	-0.9098	10	29.46	353.4	2.77	73.3	2.116	0.62	0.42	0.56	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
T14 T14	195	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305068 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 400.8 · logP 3.74 · TPSA 102.4	36.7	0.39	2.3738	-0.9130	11	15.50	400.8	3.74	102.4	2.336	0.58	0.37	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T14 T14	196	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_88 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 3.48 · TPSA 86.9	34.9	0.25	3.7543	-0.8909	8	19.33	368.5	3.48	86.9	2.475	0.58	0.40	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T14 T14	197	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_169 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.5 · logP 3.31 · TPSA 108.1	34.4	0.39	2.2393	-0.7678	16	24.55	425.5	3.31	108.1	2.209	0.58	0.44	0.58	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 24.6
T14 T14	198	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45635483 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; 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 368.5 · logP 2.43 · TPSA 106.3	34.5	0.37	2.8595	-0.9832	16	22.83	368.5	2.43	106.3	1.935	0.62	0.41	0.86	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 22.8
T14 T14	199	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24314037 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 440.5 · logP 2.46 · TPSA 96.7	36.4	0.42	1.9651	-0.7119	11	30.68	440.5	2.46	96.7	2.921	0.55	0.44	0.58	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 30.7
T14 T14	200	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-22 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 3 protein clashes; high strain Δ 32.6, geometry warning, and strain ΔE = 32.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 0.33 · TPSA 108.3	31.6	0.18	4.3361	-0.8142	12	32.56	369.4	0.33	108.3	2.938	0.70	0.45	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes; high strain Δ 32.6

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.