Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei ODC · T13

T. brucei PDB 1F3T

Protein: Ornithine decarboxylase

Binding site: Active site

Targets

each capped at 50 ligands

Best-pose candidates

429

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 5 · Dropped 5

Stayed 195 of 200 legacy picks

T13

Native Front 1: 5

200 / 429 shortlisted

Best: ulfkktlib_1088 · score 69.7

Pareto layers observed: 13

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

Diversity: novelty 0.45 · close analogs 0

New vs legacy: added 5 · dropped 5 · stayed 195/200

Added: Z443419884, MK194, Z16383985 · Dropped: OHD_TC1_163, OHD_TB2021_105, TC369

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
T13 T13	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1088 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: 1 protein clash and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 156.2 · logP -1.11 · TPSA 93.6	69.7	0.90	-0.3812	-2.5139	1	19.01	156.2	-1.11	93.6	3.758	0.73	0.60	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein clash
T13 T13	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z360053740 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 173.2 · logP 0.04 · TPSA 80.4	60.0	0.69	2.3802	-2.5404	0	6.72	173.2	0.04	80.4	1.641	0.73	0.61	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T13 T13	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 9 protein contact 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	59.1	0.65	0.9001	-1.5798	0	5.84	271.3	2.23	72.7	2.818	0.73	0.73	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes
T13 T13	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1378432729 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 197.2 · logP 1.08 · TPSA 73.3	58.5	0.61	2.6082	-2.1766	0	6.35	197.2	1.08	73.3	2.160	0.76	0.62	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T13 T13	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033738 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 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	48.1	0.47	2.8660	-1.3310	7	10.79	292.3	3.93	57.5	2.282	0.76	0.51	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T13 T13	6	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1269163651 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 3 protein clashes; moderate strain Δ 28.8 and strain ΔE = 28.8 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	59.0	0.65	2.4815	-2.2395	2	28.80	208.2	-4.68	105.6	5.778	0.70	0.68	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 3 protein clashes; moderate strain Δ 28.8
T13 T13	7	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1255449978 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 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 183.2 · logP 0.35 · TPSA 72.7	57.3	0.69	1.6083	-2.2780	1	17.04	183.2	0.35	72.7	2.652	0.73	0.73	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T13 T13	8	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z198115550 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 212.3 · logP 0.69 · TPSA 72.2	57.2	0.55	3.0933	-2.0282	0	8.61	212.3	0.69	72.2	2.207	0.76	0.70	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T13 T13	9	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57745202 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 239.3 · logP 2.01 · TPSA 66.5	54.4	0.49	2.9137	-1.5710	1	7.05	239.3	2.01	66.5	2.145	0.73	0.70	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T13 T13	10	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0840 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 214.2 · logP 0.29 · TPSA 89.3	57.9	0.61	2.7291	-2.1906	1	10.71	214.2	0.29	89.3	1.553	0.73	0.70	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T13 T13	11	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC89 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.2 and strain ΔE = 25.2 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	51.3	0.39	2.9357	-0.9418	4	25.19	429.6	3.56	91.4	4.540	0.70	0.56	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.2
T13 T13	12	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49549408 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 278.7 · logP 2.90 · TPSA 85.1	52.2	0.57	2.0348	-1.6922	0	32.03	278.7	2.90	85.1	2.263	0.70	0.60	0.40	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 32.0
T13 T13	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z316122550 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 206.7 · logP 0.57 · TPSA 86.2	55.1	0.65	2.6772	-2.3890	0	11.88	206.7	0.57	86.2	1.964	0.67	0.61	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T13 T13	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z88883356 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.3 · logP 2.51 · TPSA 75.3	52.8	0.58	1.6339	-1.4188	0	12.69	320.3	2.51	75.3	2.005	0.62	0.48	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T13 T13	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1087 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 33.7, geometry warning, and strain ΔE = 33.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 246.3 · logP 0.55 · TPSA 82.6	54.8	0.69	0.3717	-1.6666	3	33.67	246.3	0.55	82.6	2.791	0.73	0.71	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 33.7
T13 T13	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK47 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: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 7 protein contact clashes, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 3.19 · TPSA 84.1	49.1	0.68	0.3144	-1.4055	10	19.88	366.5	3.19	84.1	3.324	0.70	0.60	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes
T13 T13	17	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44297123 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 10 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.4 · logP 2.62 · TPSA 49.8	49.2	0.62	0.8416	-1.4518	5	16.57	295.4	2.62	49.8	2.186	0.70	0.47	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 10 protein contact clashes
T13 T13	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_466 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.4 · logP 3.85 · TPSA 44.8	48.0	0.45	2.6264	-1.2094	1	8.39	318.4	3.85	44.8	2.804	0.62	0.46	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T13 T13	19	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-35 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash 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	55.4	0.56	1.7739	-1.5437	1	14.25	240.3	2.50	58.3	1.956	0.73	0.70	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T13 T13	20	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49718975 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.7 · logP 1.99 · TPSA 90.6	54.4	0.59	1.5092	-1.6002	1	18.59	264.7	1.99	90.6	2.445	0.73	0.62	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T13 T13	21	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1824566179 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.10 · TPSA 70.7	52.4	0.48	2.4266	-1.3312	2	11.55	282.3	3.10	70.7	2.159	0.73	0.65	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T13 T13	22	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 342.4 · logP 4.31 · TPSA 69.9	52.8	0.53	1.2753	-1.1218	3	10.72	342.4	4.31	69.9	2.737	0.76	0.63	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes
T13 T13	23	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31076755 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.8 · logP 3.47 · TPSA 69.4	51.1	0.41	3.4185	-1.3241	0	12.32	346.8	3.47	69.4	2.452	0.73	0.60	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T13 T13	24	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, 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 306.8 · logP 1.71 · TPSA 77.3	52.5	0.51	2.3216	-1.4389	0	13.19	306.8	1.71	77.3	3.937	0.70	0.72	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T13 T13	25	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57170671 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 262.3 · logP 1.95 · TPSA 72.2	54.7	0.51	3.4035	-1.8261	1	13.09	262.3	1.95	72.2	1.533	0.76	0.65	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T13 T13	26	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49545335 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP 2.18 · TPSA 83.3	53.1	0.51	2.0988	-1.2478	0	23.95	295.3	2.18	83.3	2.516	0.73	0.63	0.67	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 24.0
T13 T13	27	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107081 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 292.3 · logP 2.64 · TPSA 76.2	50.2	0.50	2.4572	-1.4464	1	13.10	292.3	2.64	76.2	2.548	0.70	0.47	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T13 T13	28	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2753057767 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 303.3 · logP 3.39 · TPSA 89.7	50.6	0.50	2.2171	-1.2864	0	14.66	303.3	3.39	89.7	2.198	0.58	0.60	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T13 T13	29	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_102 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.4 · logP 2.98 · TPSA 49.7	50.8	0.56	1.0972	-1.2110	2	10.44	309.4	2.98	49.7	2.941	0.62	0.56	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T13 T13	30	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614013 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 1.13 · TPSA 106.3	53.8	0.50	3.6987	-1.8152	0	16.02	312.4	1.13	106.3	1.643	0.73	0.61	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T13 T13	31	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49539235 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 12 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.2 · logP 3.01 · TPSA 70.4	50.6	0.59	1.3344	-1.5024	6	11.77	321.2	3.01	70.4	2.368	0.65	0.63	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 12 protein contact clashes
T13 T13	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1157836593 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.3 · logP 4.84 · TPSA 55.2	48.0	0.61	0.3427	-1.2222	2	11.59	401.3	4.84	55.2	3.101	0.43	0.56	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes
T13 T13	33	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_59 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 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 371.4 · logP 2.53 · TPSA 103.8	49.2	0.51	1.4965	-1.0871	2	10.70	371.4	2.53	103.8	2.915	0.58	0.56	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes
T13 T13	34	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1090 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.3, geometry warning, and strain ΔE = 33.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 246.3 · logP 0.41 · TPSA 82.6	52.2	0.68	0.8796	-1.7939	2	33.30	246.3	0.41	82.6	3.353	0.70	0.61	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.3
T13 T13	35	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851526 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 249.3 · logP 2.47 · TPSA 63.1	47.2	0.45	3.3248	-1.4961	6	8.83	249.3	2.47	63.1	2.377	0.73	0.50	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T13 T13	36	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49719002 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.4, geometry warning, and strain ΔE = 32.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 1.69 · TPSA 110.9	52.6	0.66	1.8407	-1.9856	1	32.36	280.7	1.69	110.9	2.708	0.70	0.54	0.39	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 32.4
T13 T13	37	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31204537 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 3.44 · TPSA 69.4	49.9	0.41	3.3874	-1.2234	2	13.07	340.4	3.44	69.4	2.412	0.73	0.60	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T13 T13	38	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK6 well-buried hydrophobics, clean safety profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 4.49 · TPSA 58.9	50.2	0.46	2.2706	-1.1490	3	11.49	340.4	4.49	58.9	3.367	0.76	0.62	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T13 T13	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_404 87% of hydrophobic surface is solvent-exposed (26/30 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 25.0 and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 466.7 · logP 6.30 · TPSA 63.6	26.7	0.30	3.4887	-0.8081	26	25.00	466.7	6.30	63.6	5.379	0.40	0.54	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 25.0
T13 T13	40	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0163 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 33.2, geometry warning, and strain ΔE = 33.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP -0.85 · TPSA 127.3	49.7	0.49	3.3729	-1.8115	0	33.16	264.3	-0.85	127.3	3.279	0.70	0.63	0.47	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 33.2
T13 T13	41	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2309 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 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 268.3 · logP 1.39 · TPSA 67.9	51.5	0.56	1.8748	-1.4697	2	25.01	268.3	1.39	67.9	3.120	0.73	0.60	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 25.0
T13 T13	42	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	51.2	0.52	1.9540	-1.3568	3	17.55	315.3	1.60	88.0	2.587	0.73	0.65	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T13 T13	43	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0227 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.7 · logP 2.24 · TPSA 67.8	49.3	0.46	3.4804	-1.6667	3	26.52	274.7	2.24	67.8	2.857	0.76	0.67	0.90	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 26.5
T13 T13	44	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46095617 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash, 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 286.3 · logP 2.45 · TPSA 93.3	50.1	0.52	1.7125	-1.3032	4	19.15	286.3	2.45	93.3	2.291	0.73	0.59	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T13 T13	45	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_116 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.3 · logP 2.94 · TPSA 99.2	48.7	0.43	2.7136	-1.0577	0	21.93	418.3	2.94	99.2	2.795	0.58	0.67	0.61	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 21.9
T13 T13	46	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0311 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 29.3, geometry warning, and strain ΔE = 29.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 214.2 · logP -0.77 · TPSA 124.6	50.4	0.56	2.9977	-2.0420	1	29.31	214.2	-0.77	124.6	2.252	0.63	0.70	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 29.3
T13 T13	47	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_3 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 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 349.4 · logP 2.43 · TPSA 98.5	48.2	0.49	2.8165	-1.2080	4	25.38	349.4	2.43	98.5	2.295	0.58	0.59	0.61	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 25.4
T13 T13	48	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_34 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.4, geometry warning, and strain ΔE = 30.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.3 · logP 1.63 · TPSA 91.2	50.5	0.56	1.3774	-1.4831	3	30.41	286.3	1.63	91.2	1.924	0.73	0.63	0.44	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 30.4
T13 T13	49	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0134 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 228.2 · logP -0.14 · TPSA 110.6	49.2	0.51	3.2278	-1.8702	1	13.71	228.2	-0.14	110.6	3.885	0.67	0.71	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T13 T13	50	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_123 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 303.3 · logP 3.14 · TPSA 76.0	48.2	0.51	1.8358	-1.2466	4	12.83	303.3	3.14	76.0	3.430	0.58	0.70	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T13 T13	51	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932232 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 1.25 · TPSA 89.3	50.8	0.44	3.9539	-1.6621	3	11.26	310.4	1.25	89.3	1.892	0.73	0.64	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T13 T13	52	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z966775152 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.2 · logP 2.41 · TPSA 86.5	48.7	0.38	3.8864	-1.4549	0	22.49	254.2	2.41	86.5	2.109	0.70	0.66	0.58	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 22.5
T13 T13	53	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537933 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 0.81 · TPSA 106.3	51.8	0.45	4.0039	-1.6608	1	16.84	326.4	0.81	106.3	1.714	0.73	0.63	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T13 T13	54	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31194568 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 4.92 · TPSA 29.0	46.5	0.35	3.3730	-1.1033	0	23.12	343.5	4.92	29.0	2.190	0.62	0.63	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.1
T13 T13	55	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z88377447 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.4 · logP 1.52 · TPSA 98.1	46.5	0.32	4.2893	-1.1302	4	15.19	371.4	1.52	98.1	2.047	0.70	0.68	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T13 T13	56	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 2.28 · TPSA 111.1	45.6	0.40	3.5477	-1.3535	6	10.71	286.2	2.28	111.1	2.375	0.66	0.58	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T13 T13	57	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49628846 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 4.45 · TPSA 74.8	46.9	0.34	3.9253	-1.1112	2	10.96	344.4	4.45	74.8	2.226	0.62	0.66	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T13 T13	58	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27235667 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 413.5 · logP 1.23 · TPSA 99.9	45.4	0.28	4.3783	-0.9874	2	17.03	413.5	1.23	99.9	2.756	0.70	0.67	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T13 T13	59	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3198 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.7 · logP 2.05 · TPSA 106.8	43.4	0.45	3.6214	-1.6303	0	22.52	273.7	2.05	106.8	3.285	0.42	0.69	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 22.5
T13 T13	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851564 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; high strain Δ 31.3, geometry warning, and strain ΔE = 31.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP 1.95 · TPSA 67.6	44.6	0.41	3.4809	-1.3367	0	31.34	302.4	1.95	67.6	3.164	0.67	0.60	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 31.3
T13 T13	61	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0705 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.4 · logP 2.00 · TPSA 89.3	44.1	0.38	3.7753	-1.3378	2	9.97	304.4	2.00	89.3	1.820	0.55	0.58	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T13 T13	62	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49894254 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP 5.14 · TPSA 50.2	42.6	0.44	2.7014	-1.1169	3	18.46	350.5	5.14	50.2	2.421	0.32	0.62	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T13 T13	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_101 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.5 · logP 2.27 · TPSA 89.7	42.3	0.37	3.3922	-0.9865	5	12.13	389.5	2.27	89.7	3.687	0.58	0.56	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T13 T13	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK156 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 2.95 · TPSA 109.9	40.5	0.40	3.0337	-1.0943	12	10.95	367.4	2.95	109.9	2.329	0.58	0.62	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T13 T13	65	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49907494 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 9 protein contact clashes; moderate strain Δ 27.4, geometry warning, and strain ΔE = 27.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 3.82 · TPSA 71.8	50.3	0.56	1.1440	-1.2701	2	27.40	355.4	3.82	71.8	2.541	0.62	0.71	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; moderate strain Δ 27.4
T13 T13	66	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 297.3 · logP 2.30 · TPSA 91.4	50.3	0.53	2.5178	-1.6053	2	17.15	297.3	2.30	91.4	2.229	0.70	0.56	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T13 T13	67	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z147200608 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 1.30 · TPSA 113.8	49.3	0.44	3.4417	-1.3214	3	27.15	301.3	1.30	113.8	2.474	0.70	0.65	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 27.1
T13 T13	68	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0414 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 1.24 · TPSA 101.0	52.1	0.41	4.0051	-1.5678	1	22.26	292.3	1.24	101.0	1.878	0.73	0.82	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.3
T13 T13	69	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56789391 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.3 · logP 2.78 · TPSA 102.2	48.6	0.45	2.7752	-1.3020	1	15.47	328.3	2.78	102.2	2.464	0.55	0.66	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T13 T13	70	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK178 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 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.5 · logP 1.19 · TPSA 96.2	47.3	0.38	3.3400	-1.0924	2	26.36	383.5	1.19	96.2	2.535	0.70	0.64	0.61	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 26.4
T13 T13	71	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237576524 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 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 325.4 · logP 3.64 · TPSA 49.2	48.4	0.46	2.2470	-1.2079	1	24.98	325.4	3.64	49.2	2.771	0.62	0.69	0.80	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 25.0
T13 T13	72	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1053 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 4 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 286.7 · logP -1.07 · TPSA 113.0	46.5	0.41	4.0216	-1.4941	4	24.43	286.7	-1.07	113.0	3.901	0.73	0.62	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 4 protein clashes; moderate strain Δ 24.4
T13 T13	73	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1034 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 34.1, geometry warning, and strain ΔE = 34.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.4 · logP 1.32 · TPSA 91.4	50.4	0.43	3.5518	-1.5413	1	34.13	297.4	1.32	91.4	2.820	0.73	0.82	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; high strain Δ 34.1
T13 T13	74	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104497306 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 0.45 · TPSA 124.0	49.1	0.45	4.1083	-1.9276	0	22.11	265.3	0.45	124.0	2.092	0.70	0.62	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.1
T13 T13	75	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_335 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 52.2, geometry warning, and strain ΔE = 52.2 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	46.2	0.46	2.7467	-1.2765	5	52.17	300.3	0.85	89.8	2.174	0.73	0.66	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 52.2
T13 T13	76	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_123 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 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 1.43 · TPSA 67.7	48.0	0.38	3.9206	-1.5436	1	14.21	240.3	1.43	67.7	3.396	0.73	0.67	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T13 T13	77	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0756 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 4.03 · TPSA 58.5	46.6	0.34	3.9293	-1.1446	1	17.22	348.4	4.03	58.5	2.431	0.62	0.67	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T13 T13	78	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0881 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 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 290.3 · logP 2.45 · TPSA 75.3	51.6	0.38	3.7477	-1.3828	1	18.93	290.3	2.45	75.3	1.514	0.73	0.79	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T13 T13	79	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19456272 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.5 · logP 2.78 · TPSA 104.0	45.0	0.35	3.4356	-1.0084	0	17.95	461.5	2.78	104.0	2.449	0.55	0.58	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T13 T13	80	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104472628 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes, 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 278.3 · logP 1.48 · TPSA 98.0	47.3	0.43	3.3364	-1.4486	1	19.32	278.3	1.48	98.0	2.101	0.67	0.58	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T13 T13	81	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z85918290 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; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.5 · logP 3.17 · TPSA 69.4	47.6	0.38	4.0800	-1.4350	3	14.30	336.5	3.17	69.4	2.419	0.73	0.59	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein clashes
T13 T13	82	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57018794 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes 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	42.9	0.33	4.3288	-1.2789	2	13.58	351.2	4.59	76.2	2.693	0.51	0.61	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T13 T13	83	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_99 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 37.8, geometry warning, and strain ΔE = 37.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 415.5 · logP 1.91 · TPSA 106.5	41.9	0.24	5.1714	-1.0582	0	37.83	415.5	1.91	106.5	2.522	0.66	0.59	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 37.8
T13 T13	84	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC487 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 10 protein contact clashes, geometry warning, and strain ΔE = 19.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 3.96 · TPSA 100.6	44.6	0.45	1.9708	-1.0019	5	19.76	427.5	3.96	100.6	3.829	0.66	0.59	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes
T13 T13	85	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC270 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 2.60 · TPSA 71.2	50.1	0.46	2.4008	-1.3206	2	16.07	281.3	2.60	71.2	2.084	0.73	0.63	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T13 T13	86	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0555 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.4, geometry warning, and strain ΔE = 36.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP -0.68 · TPSA 170.0	44.5	0.46	2.9956	-1.4439	0	36.35	296.3	-0.68	170.0	2.520	0.53	0.63	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.4
T13 T13	87	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27233674 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.5 · logP 2.26 · TPSA 81.5	43.4	0.28	4.3136	-1.0187	2	14.41	401.5	2.26	81.5	2.346	0.58	0.63	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T13 T13	88	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 4 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 302.2 · logP 1.99 · TPSA 131.4	47.6	0.37	4.4911	-1.5216	0	30.65	302.2	1.99	131.4	2.545	0.63	0.78	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein clashes; high strain Δ 30.7
T13 T13	89	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44355105 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 3.20 · TPSA 62.7	44.7	0.49	2.5320	-1.3182	4	23.48	344.4	3.20	62.7	2.304	0.59	0.58	0.68	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 23.5
T13 T13	90	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC275 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 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 299.3 · logP 2.74 · TPSA 71.2	47.4	0.46	2.1823	-1.3371	4	20.76	299.3	2.74	71.2	2.156	0.73	0.61	0.73	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 20.8
T13 T13	91	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK46 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; 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 394.6 · logP 3.80 · TPSA 62.1	44.5	0.48	2.5594	-1.2783	9	24.54	394.6	3.80	62.1	3.126	0.73	0.63	0.45	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 24.5
T13 T13	92	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56774554 75% of hydrophobic surface is solvent-exposed (18/24 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; 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 426.5 · logP 3.61 · TPSA 94.5	30.5	0.26	4.3986	-0.8973	18	15.46	426.5	3.61	94.5	3.925	0.70	0.50	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes
T13 T13	93	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19651549 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 3.21 · TPSA 83.6	48.9	0.47	2.3499	-1.4016	2	22.25	301.3	3.21	83.6	2.149	0.70	0.61	0.44	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 22.2
T13 T13	94	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223039568 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.8 · logP 3.96 · TPSA 67.0	47.1	0.43	2.8825	-1.2064	2	19.48	347.8	3.96	67.0	1.941	0.62	0.53	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T13 T13	95	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_287 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.3 · logP 3.74 · TPSA 70.4	46.6	0.36	3.8461	-1.3087	4	15.79	305.3	3.74	70.4	2.329	0.73	0.66	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T13 T13	96	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z85881721 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.8 · logP 3.25 · TPSA 82.2	46.6	0.38	3.9739	-1.2581	3	23.71	342.8	3.25	82.2	2.289	0.58	0.74	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 23.7
T13 T13	97	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57387493 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 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 315.4 · logP 3.47 · TPSA 55.6	49.0	0.43	2.6844	-1.2053	1	24.52	315.4	3.47	55.6	1.959	0.62	0.73	0.61	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 24.5
T13 T13	98	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25106808 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 28.4, geometry warning, and strain ΔE = 28.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 4.23 · TPSA 47.8	46.8	0.44	2.5509	-1.1972	3	28.37	343.5	4.23	47.8	2.330	0.73	0.53	0.51	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 28.4
T13 T13	99	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1954804578 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 0.59 · TPSA 101.2	47.6	0.40	4.1999	-1.6221	1	17.46	264.3	0.59	101.2	2.925	0.67	0.78	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T13 T13	100	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31408577 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.9 · logP 3.97 · TPSA 88.4	46.1	0.43	2.6886	-1.1146	3	17.25	404.9	3.97	88.4	2.015	0.58	0.57	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T13 T13	101	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0429 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; high strain Δ 38.1, geometry warning, and strain ΔE = 38.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.3 · logP -0.39 · TPSA 127.6	50.5	0.49	3.3143	-1.7878	2	38.05	256.3	-0.39	127.6	2.067	0.70	0.77	0.50	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 38.1
T13 T13	102	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 44.7, geometry warning, and strain ΔE = 44.7 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	46.2	0.50	2.1979	-1.2870	2	44.70	348.4	0.89	92.0	3.601	0.66	0.59	0.42	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 44.7
T13 T13	103	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_45 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 2.92 · TPSA 88.0	45.2	0.45	2.2585	-1.0923	4	26.49	346.4	2.92	88.0	2.557	0.58	0.64	0.59	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 26.5
T13 T13	104	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC35 Hydrophobic burial looks adequate: 32% exposed (7/22 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.1 and strain ΔE = 36.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 408.6 · logP 3.75 · TPSA 83.8	45.3	0.33	3.5257	-0.9856	7	36.12	408.6	3.75	83.8	4.683	0.73	0.45	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.1
T13 T13	105	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0870 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 23.6, geometry warning, and strain ΔE = 23.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.3 · logP 1.84 · TPSA 88.2	51.3	0.40	3.7194	-1.4435	1	23.58	291.3	1.84	88.2	1.772	0.73	0.79	0.90	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 23.6
T13 T13	106	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57008911 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes, 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 314.3 · logP 1.19 · TPSA 98.7	47.6	0.44	2.6213	-1.2714	4	18.43	314.3	1.19	98.7	1.806	0.66	0.63	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T13 T13	107	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26825047 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; high strain Δ 32.1, geometry warning, and strain ΔE = 32.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 463.0 · logP 3.75 · TPSA 92.3	44.8	0.44	3.1282	-1.0362	1	32.12	463.0	3.75	92.3	2.330	0.44	0.59	0.62	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 32.1
T13 T13	108	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC249 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 1.72 · TPSA 83.0	44.5	0.36	3.6620	-1.2554	7	12.61	297.3	1.72	83.0	2.860	0.73	0.66	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T13 T13	109	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z166606608 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; high strain Δ 35.4, geometry warning, and strain ΔE = 35.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.3 · logP 2.14 · TPSA 84.6	42.7	0.34	4.4022	-1.2749	0	35.39	352.3	2.14	84.6	3.259	0.58	0.61	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; high strain Δ 35.4
T13 T13	110	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-28 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 3.75 · TPSA 45.1	43.4	0.42	2.8864	-1.2104	1	17.46	300.4	3.75	45.1	2.740	0.55	0.53	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash
T13 T13	111	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49894143 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.2, geometry warning, and strain ΔE = 27.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.9 · logP 4.67 · TPSA 50.2	48.6	0.41	3.2786	-1.1944	1	27.20	342.9	4.67	50.2	2.420	0.62	0.69	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.2
T13 T13	112	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_184 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 1.69 · TPSA 103.2	46.6	0.39	3.8690	-1.2894	5	18.48	322.4	1.69	103.2	2.471	0.70	0.67	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T13 T13	113	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_178 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 492.0 · logP 3.06 · TPSA 85.9	42.4	0.50	1.1565	-0.8303	5	30.52	492.0	3.06	85.9	2.190	0.44	0.54	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 30.5
T13 T13	114	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 38.1, geometry warning, and strain ΔE = 38.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP 1.39 · TPSA 90.3	44.3	0.44	3.1654	-1.5304	5	38.09	279.3	1.39	90.3	3.061	0.73	0.66	0.57	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 38.1
T13 T13	115	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_133 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 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 344.3 · logP 2.08 · TPSA 106.2	41.9	0.32	4.0154	-1.1226	3	24.49	344.3	2.08	106.2	4.172	0.73	0.51	0.82	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 24.5
T13 T13	116	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0547 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; high strain Δ 30.4, geometry warning, and strain ΔE = 30.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 0.40 · TPSA 153.1	46.2	0.45	2.6910	-1.2899	1	30.43	322.4	0.40	153.1	2.242	0.60	0.56	0.64	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 30.4
T13 T13	117	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56849599 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.9 · logP 4.51 · TPSA 68.2	42.0	0.22	5.2647	-1.0374	0	23.10	416.9	4.51	68.2	2.280	0.43	0.81	0.53	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 23.1
T13 T13	118	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK213 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	46.1	0.45	2.6633	-1.1391	4	25.20	409.5	3.80	100.6	3.511	0.66	0.68	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.2
T13 T13	119	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68347375 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 50.6, geometry warning, and strain ΔE = 50.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.4 · logP 3.08 · TPSA 104.2	40.3	0.51	1.7538	-1.0299	7	50.56	384.4	3.08	104.2	2.084	0.52	0.66	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 50.6
T13 T13	120	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851669 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.3 · logP 3.08 · TPSA 59.4	44.0	0.44	2.7770	-1.3088	8	20.46	278.3	3.08	59.4	2.121	0.73	0.51	0.59	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 20.5
T13 T13	121	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK153 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.4, geometry warning, and strain ΔE = 24.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 4.74 · TPSA 96.0	42.4	0.45	2.3352	-1.0582	4	24.43	409.5	4.74	96.0	3.552	0.48	0.65	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 24.4
T13 T13	122	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851670 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; 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 308.3 · logP 3.09 · TPSA 68.6	43.1	0.35	4.1198	-1.2182	3	21.16	308.3	3.09	68.6	2.254	0.62	0.46	0.58	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 21.2
T13 T13	123	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 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 39.8, geometry warning, and strain ΔE = 39.8 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	41.0	0.52	1.9978	-1.3290	10	39.77	347.4	3.09	90.3	3.026	0.62	0.61	0.59	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 39.8
T13 T13	124	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK155 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash, 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 410.5 · logP 4.14 · TPSA 108.8	37.5	0.43	2.3936	-1.0123	12	19.26	410.5	4.14	108.8	3.506	0.48	0.66	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T13 T13	125	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49628521 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.9, geometry warning, and strain ΔE = 30.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.3 · logP 0.55 · TPSA 90.8	47.8	0.38	3.5381	-1.1580	1	30.91	331.3	0.55	90.8	3.081	0.73	0.67	0.43	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 30.9
T13 T13	126	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_173 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 24.4, geometry warning, and strain ΔE = 24.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.5 · logP 1.39 · TPSA 63.9	45.6	0.39	2.4524	-0.9079	2	24.36	423.5	1.39	63.9	3.928	0.73	0.61	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 24.4
T13 T13	127	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_161 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.8 · logP 0.95 · TPSA 126.7	46.0	0.34	4.0519	-1.2081	1	20.50	376.8	0.95	126.7	3.516	0.63	0.75	0.54	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 20.5
T13 T13	128	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_168 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes, 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 371.5 · logP 3.34 · TPSA 99.8	44.2	0.37	3.8399	-1.2017	4	19.28	371.5	3.34	99.8	3.034	0.58	0.71	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T13 T13	129	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z220564900 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 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 349.4 · logP 4.05 · TPSA 69.4	45.8	0.35	4.1883	-1.2194	2	20.14	349.4	4.05	69.4	2.186	0.62	0.64	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 20.1
T13 T13	130	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56765438 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 3.45 · TPSA 87.6	44.5	0.40	3.0442	-1.1728	2	26.48	324.3	3.45	87.6	2.842	0.58	0.61	0.69	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 26.5
T13 T13	131	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z364501544 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.89 · TPSA 71.1	44.4	0.41	2.5732	-1.1171	3	14.33	331.4	3.89	71.1	1.705	0.62	0.42	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T13 T13	132	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_45 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 421.3 · logP 3.77 · TPSA 100.9	44.4	0.32	3.8853	-1.0543	1	21.09	421.3	3.77	100.9	2.671	0.55	0.68	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.1
T13 T13	133	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z132930248 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 3.12 · TPSA 66.5	44.7	0.26	4.8954	-1.1657	2	26.84	362.5	3.12	66.5	2.176	0.65	0.77	0.85	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 26.8
T13 T13	134	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213745070 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 4.99 · TPSA 71.1	44.4	0.38	2.8465	-1.0431	2	16.05	355.4	4.99	71.1	2.181	0.43	0.74	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T13 T13	135	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_104 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.5 · logP 3.19 · TPSA 46.1	43.5	0.38	3.3492	-1.1870	5	13.37	326.5	3.19	46.1	3.212	0.62	0.63	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T13 T13	136	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK110 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 72.4, geometry warning, and strain ΔE = 72.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.3 · logP 0.17 · TPSA 136.3	41.9	0.43	2.9928	-1.1807	3	72.36	336.3	0.17	136.3	3.132	0.66	0.66	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; high strain Δ 72.4
T13 T13	137	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57728545 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 59.4, geometry warning, and strain ΔE = 59.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.3 · logP -1.34 · TPSA 139.7	41.7	0.47	2.7742	-1.3363	5	59.40	302.3	-1.34	139.7	3.829	0.66	0.60	0.43	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 59.4
T13 T13	138	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_58 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 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 380.4 · logP 3.39 · TPSA 54.5	40.0	0.41	2.9604	-1.1392	5	22.37	380.4	3.39	54.5	3.571	0.50	0.54	0.67	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 22.4
T13 T13	139	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614063 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 2.43 · TPSA 106.3	46.6	0.38	3.9843	-1.3929	2	17.82	368.5	2.43	106.3	1.876	0.62	0.62	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T13 T13	140	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174642 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 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 329.4 · logP 3.35 · TPSA 72.2	40.5	0.41	2.8980	-1.1045	6	30.75	329.4	3.35	72.2	3.675	0.62	0.50	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.8
T13 T13	141	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_188 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, 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 339.5 · logP 3.68 · TPSA 70.9	41.8	0.43	2.5741	-1.1238	7	19.96	339.5	3.68	70.9	3.125	0.62	0.53	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T13 T13	142	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0509 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; high strain Δ 37.1, geometry warning, and strain ΔE = 37.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.3 · logP 0.38 · TPSA 124.9	46.1	0.39	4.0234	-1.4829	4	37.11	299.3	0.38	124.9	2.391	0.70	0.74	0.55	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 37.1
T13 T13	143	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1541759501 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.4 · logP 4.89 · TPSA 60.8	39.9	0.42	2.5576	-1.0065	6	18.47	409.4	4.89	60.8	3.173	0.43	0.60	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T13 T13	144	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_339 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 34.7, geometry warning, and strain ΔE = 34.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.7 · logP -2.11 · TPSA 144.2	41.5	0.44	3.1221	-1.4511	5	34.69	304.7	-2.11	144.2	4.016	0.60	0.62	0.42	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 34.7
T13 T13	145	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK43 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 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 430.6 · logP 4.05 · TPSA 78.9	41.7	0.42	2.9024	-1.0265	5	24.31	430.6	4.05	78.9	2.889	0.40	0.71	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.3
T13 T13	146	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45658723 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 3.49 · TPSA 66.4	42.7	0.27	4.9812	-1.3371	4	22.58	305.4	3.49	66.4	1.817	0.65	0.66	0.85	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 22.6
T13 T13	147	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_71 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 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 393.8 · logP 4.40 · TPSA 88.0	42.1	0.33	3.8723	-1.0470	1	20.06	393.8	4.40	88.0	2.510	0.40	0.68	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 20.1
T13 T13	148	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK215 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; 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 409.5 · logP 3.80 · TPSA 100.6	41.6	0.37	3.2169	-1.0436	5	22.51	409.5	3.80	100.6	3.704	0.66	0.55	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 22.5
T13 T13	149	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56932065 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 35.6, geometry warning, and strain ΔE = 35.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 3.59 · TPSA 90.3	42.5	0.44	2.8161	-1.1837	6	35.58	375.5	3.59	90.3	3.031	0.58	0.66	0.48	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 35.6
T13 T13	150	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_158 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.8 · logP 1.92 · TPSA 106.4	44.5	0.41	2.7291	-1.1594	5	28.66	378.8	1.92	106.4	3.707	0.70	0.72	0.64	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 28.7
T13 T13	151	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56175938 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 20.7, geometry warning, and strain ΔE = 20.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.8 · logP 5.19 · TPSA 58.0	37.7	0.42	2.6752	-1.0764	7	20.73	361.8	5.19	58.0	2.714	0.32	0.59	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 20.7
T13 T13	152	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1336 69% of hydrophobic surface is solvent-exposed (11/16 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, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 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 384.8 · logP 1.48 · TPSA 100.2	37.6	0.37	3.5886	-1.1711	11	24.41	384.8	1.48	100.2	4.437	0.73	0.54	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 24.4
T13 T13	153	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK218 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.5 · logP 3.89 · TPSA 100.6	41.7	0.34	3.2022	-0.9304	6	22.12	423.5	3.89	100.6	3.477	0.66	0.64	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.1
T13 T13	154	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1083 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 41.1, geometry warning, and strain ΔE = 41.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.4 · logP 2.07 · TPSA 71.6	41.7	0.43	2.4775	-1.2257	4	41.12	336.4	2.07	71.6	2.921	0.62	0.60	0.49	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 41.1
T13 T13	155	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275023564 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes; very favorable intra outlier; high strain Δ 38.8, geometry warning, and strain ΔE = 38.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 449.6 · logP 3.59 · TPSA 121.8	35.4	0.25	5.9598	-0.9891	14	38.84	449.6	3.59	121.8	2.834	0.52	0.88	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; very favorable intra outlier; high strain Δ 38.8
T13 T13	156	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK216 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 30.2, geometry warning, and strain ΔE = 30.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	43.4	0.39	3.3095	-1.1042	4	30.19	409.5	3.80	100.6	3.511	0.66	0.62	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 30.2
T13 T13	157	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 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 409.5 · logP 3.80 · TPSA 100.6	39.4	0.27	4.2578	-0.9409	4	25.43	409.5	3.80	100.6	3.606	0.66	0.53	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 25.4
T13 T13	158	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1033 74% of hydrophobic surface is solvent-exposed (14/19 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; 7 clashes; 3 protein 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 426.9 · logP 2.30 · TPSA 100.2	34.1	0.34	3.7313	-1.0691	14	24.80	426.9	2.30	100.2	4.649	0.70	0.53	0.80	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 24.8
T13 T13	159	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56832158 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein 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 305.4 · logP 4.52 · TPSA 58.0	44.6	0.35	3.5655	-1.2132	2	19.26	305.4	4.52	58.0	2.136	0.62	0.60	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T13 T13	160	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49614230 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 1.43 · TPSA 110.4	46.7	0.34	4.2392	-1.3441	1	28.73	298.3	1.43	110.4	2.505	0.73	0.68	0.44	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 28.7
T13 T13	161	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49890540 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; 3 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 348.4 · logP 4.03 · TPSA 73.6	44.0	0.36	4.1474	-1.1918	3	30.55	348.4	4.03	73.6	3.024	0.62	0.62	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; high strain Δ 30.6
T13 T13	162	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_168 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 1 protein clash; 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 439.5 · logP 3.70 · TPSA 108.1	44.1	0.33	3.7484	-0.9364	2	26.15	439.5	3.70	108.1	2.230	0.58	0.65	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 26.2
T13 T13	163	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK170 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.4, geometry warning, and strain ΔE = 34.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.4 · logP 0.85 · TPSA 111.1	45.9	0.39	3.1795	-0.9957	3	34.43	379.4	0.85	111.1	3.137	0.70	0.68	0.50	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 34.4
T13 T13	164	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56872897 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; high strain Δ 44.1, geometry warning, and strain ΔE = 44.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.3 · logP 0.68 · TPSA 162.9	44.2	0.38	3.9448	-1.3301	1	44.11	328.3	0.68	162.9	2.646	0.60	0.66	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 44.1
T13 T13	165	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25106961 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.5 · logP 1.00 · TPSA 112.9	44.4	0.29	4.2811	-1.0807	2	28.20	389.5	1.00	112.9	2.484	0.70	0.67	0.49	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 28.2
T13 T13	166	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31204478 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 41.7, geometry warning, and strain ΔE = 41.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 2.82 · TPSA 101.0	43.3	0.39	3.3606	-1.1629	2	41.74	342.4	2.82	101.0	2.547	0.58	0.57	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 41.7
T13 T13	167	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31122016 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 4.61 · TPSA 56.3	41.6	0.31	3.6577	-1.0179	1	22.12	375.5	4.61	56.3	2.802	0.43	0.72	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 22.1
T13 T13	168	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1515385088 72% of hydrophobic surface is solvent-exposed (13/18 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, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 2 protein clashes; high strain Δ 32.2 and strain ΔE = 32.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.6 · logP -2.27 · TPSA 123.7	38.4	0.30	3.7465	-1.0784	13	32.16	407.6	-2.27	123.7	5.586	0.63	0.64	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 2 protein clashes; high strain Δ 32.2
T13 T13	169	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174643 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 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 345.4 · logP 4.68 · TPSA 58.0	42.9	0.36	3.2086	-1.0909	1	32.04	345.4	4.68	58.0	2.655	0.62	0.53	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; high strain Δ 32.0
T13 T13	170	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18893939 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; 8 protein contact clashes; high strain Δ 46.9, geometry warning, and strain ΔE = 46.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.4 · logP -0.81 · TPSA 142.5	40.3	0.46	1.4951	-1.0690	6	46.93	394.4	-0.81	142.5	2.506	0.60	0.61	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 46.9
T13 T13	171	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2299 well-buried hydrophobics 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 40.7, geometry warning, and strain ΔE = 40.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP -1.28 · TPSA 114.4	42.0	0.36	4.1787	-1.3961	4	40.69	280.3	-1.28	114.4	4.014	0.73	0.62	0.60	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 40.7
T13 T13	172	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1552195936 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 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 324.4 · logP 2.41 · TPSA 95.8	40.3	0.31	4.4717	-1.2764	9	18.40	324.4	2.41	95.8	2.339	0.62	0.69	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T13 T13	173	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0563 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; 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 355.4 · logP 1.19 · TPSA 150.2	42.0	0.29	4.7604	-1.2246	2	24.41	355.4	1.19	150.2	2.614	0.60	0.57	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.4
T13 T13	174	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0661 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 38.5, geometry warning, and strain ΔE = 38.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 0.83 · TPSA 136.3	43.5	0.34	3.9313	-1.2468	2	38.46	337.4	0.83	136.3	2.244	0.70	0.58	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 38.5
T13 T13	175	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56902329 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; high strain Δ 36.9, geometry warning, and strain ΔE = 36.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.3 · logP 3.90 · TPSA 90.3	38.6	0.43	3.0861	-1.2197	9	36.86	434.3	3.90	90.3	2.854	0.55	0.59	0.43	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 36.9
T13 T13	176	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK160 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	41.2	0.41	2.6380	-0.9815	4	28.20	410.5	4.14	108.8	3.520	0.48	0.66	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.2
T13 T13	177	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57388696 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; high strain Δ 38.7, geometry warning, and strain ΔE = 38.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.3 · logP 2.34 · TPSA 103.1	43.2	0.34	4.1864	-1.2129	3	38.73	314.3	2.34	103.1	2.974	0.62	0.71	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; high strain Δ 38.7
T13 T13	178	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2379 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes; high strain Δ 47.4, geometry warning, and strain ΔE = 47.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 1.59 · TPSA 109.5	42.9	0.33	4.3043	-1.2211	3	47.39	352.4	1.59	109.5	2.455	0.70	0.62	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; high strain Δ 47.4
T13 T13	179	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z111436832 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; 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 309.4 · logP 1.57 · TPSA 73.2	42.2	0.29	4.4447	-1.3333	5	25.69	309.4	1.57	73.2	2.122	0.73	0.63	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 25.7
T13 T13	180	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_32 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 39.8, geometry warning, and strain ΔE = 39.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 0.76 · TPSA 136.4	41.9	0.37	4.1034	-1.4211	5	39.77	315.3	0.76	136.4	3.508	0.66	0.72	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; high strain Δ 39.8
T13 T13	181	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_48 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein 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 366.8 · logP 3.69 · TPSA 99.6	41.9	0.30	3.6280	-1.0642	1	24.45	366.8	3.69	99.6	2.599	0.58	0.59	0.51	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 24.5
T13 T13	182	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0432 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.4 · logP 3.33 · TPSA 110.3	44.3	0.35	4.4025	-1.3024	3	30.53	398.4	3.33	110.3	2.030	0.58	0.73	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 30.5
T13 T13	183	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_69 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -1.68 · TPSA 111.0	41.7	0.37	3.3689	-1.3797	5	31.93	282.3	-1.68	111.0	3.939	0.70	0.72	0.52	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 31.9
T13 T13	184	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56910855 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.8 · logP 3.66 · TPSA 58.5	39.6	0.32	3.9038	-1.1245	8	26.05	368.8	3.66	58.5	3.277	0.65	0.68	0.89	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 26.0
T13 T13	185	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27390254 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; high strain Δ 48.6, geometry warning, and strain ΔE = 48.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 1.71 · TPSA 96.1	40.8	0.35	4.2071	-1.2802	3	48.63	324.3	1.71	96.1	2.146	0.63	0.66	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 48.6
T13 T13	186	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_72 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes; high strain Δ 38.2, geometry warning, and strain ΔE = 38.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.3 · logP 2.82 · TPSA 71.1	40.8	0.31	4.3479	-1.1814	1	38.19	317.3	2.82	71.1	1.705	0.55	0.62	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 15 clashes; 2 protein clashes; high strain Δ 38.2
T13 T13	187	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z94530647 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 41.3, geometry warning, and strain ΔE = 41.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.3 · logP 2.69 · TPSA 63.1	39.7	0.34	4.1680	-1.1464	2	41.34	323.3	2.69	63.1	1.984	0.55	0.55	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 3 protein clashes; high strain Δ 41.3
T13 T13	188	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56835260 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.5 · logP 3.97 · TPSA 55.4	39.7	0.20	5.6627	-1.1824	2	26.75	359.5	3.97	55.4	2.845	0.65	0.61	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 26.8
T13 T13	189	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104483552 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.4 · logP 3.09 · TPSA 91.4	44.0	0.35	4.0074	-1.2533	5	21.93	338.4	3.09	91.4	2.310	0.58	0.79	0.64	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 21.9
T13 T13	190	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49995281 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; 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 364.4 · logP 1.97 · TPSA 115.1	40.0	0.30	4.1265	-1.1091	9	28.14	364.4	1.97	115.1	2.526	0.70	0.68	0.51	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 28.1
T13 T13	191	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68348244 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; high strain Δ 41.6, geometry warning, and strain ΔE = 41.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.3 · logP 1.83 · TPSA 124.6	39.9	0.38	3.0183	-1.0328	4	41.58	432.3	1.83	124.6	2.581	0.60	0.64	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 41.6
T13 T13	192	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0569 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 0.23 · TPSA 141.2	42.4	0.25	5.1688	-1.2697	1	31.46	324.3	0.23	141.2	2.403	0.60	0.71	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 31.5
T13 T13	193	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0819 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; high strain Δ 34.9, geometry warning, and strain ΔE = 34.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP -0.16 · TPSA 119.3	42.0	0.20	5.3301	-1.1480	2	34.89	352.4	-0.16	119.3	2.218	0.73	0.71	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; high strain Δ 34.9
T13 T13	194	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z443419884 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 483.0 · logP 3.99 · TPSA 84.4	38.9	0.24	4.8311	-0.9663	2	25.83	483.0	3.99	84.4	2.682	0.44	0.70	0.55	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 25.8
T13 T13	195	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK194 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.0 · logP 4.48 · TPSA 63.2	37.7	0.27	4.8174	-1.1667	3	21.81	428.0	4.48	63.2	3.846	0.43	0.70	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 21.8
T13 T13	196	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16383985 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; 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 397.4 · logP 3.04 · TPSA 105.8	38.5	0.20	5.0140	-0.9878	3	21.37	397.4	3.04	105.8	2.973	0.58	0.62	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 21.4
T13 T13	197	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z756448322 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 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 304.3 · logP 2.69 · TPSA 91.4	42.6	0.38	3.2513	-1.2941	7	24.38	304.3	2.69	91.4	2.403	0.62	0.76	0.81	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 24.4
T13 T13	198	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44852102 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; 3 protein clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 2.50 · TPSA 73.6	41.6	0.33	4.2741	-1.2205	4	22.71	321.4	2.50	73.6	2.441	0.62	0.50	0.54	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 22.7
T13 T13	199	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK69 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 28.8, geometry warning, and strain ΔE = 28.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 396.6 · logP 3.46 · TPSA 62.1	38.4	0.34	3.8393	-1.1768	10	28.78	396.6	3.46	62.1	3.106	0.66	0.63	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 28.8
T13 T13	200	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821488 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 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 447.0 · logP 5.33 · TPSA 75.3	37.1	0.19	5.2681	-0.9665	1	24.63	447.0	5.33	75.3	2.123	0.28	0.78	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 24.6

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.