Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei PTR1 · T07

T. brucei PDB 6RX6

Protein: Pteridine reductase 1

Receptor context: 1 cofactors / ions kept for scoring, 17 ligand-like HETATM excluded.

Kept context: A:NAP301

Targets

each capped at 50 ligands

Best-pose candidates

617

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 3 · Dropped 3

Stayed 197 of 200 legacy picks

T07

Native Front 1: 17

200 / 617 shortlisted

Best: Z56821608 · score 61.5

Pareto layers observed: 12

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

Diversity: novelty 0.45 · close analogs 0

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

Added: Z44915084, Z89541367, Z126938578 · Dropped: TC271, ulfkktlib_1482, Z57300836

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
T07 T07	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821608 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.2 · logP 1.71 · TPSA 74.1	61.5	0.72	-1.0010	-1.8014	0	9.75	314.2	1.71	74.1	2.766	0.76	0.64	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes
T07 T07	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z234853480 strong docking, well-buried hydrophobics, clean safety profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 234.3 · logP 2.07 · TPSA 58.3	60.4	0.78	-1.5078	-1.8984	0	12.23	234.3	2.07	58.3	2.679	0.76	0.48	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 severe cofactor-context clashes
T07 T07	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2375 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 204.2 · logP 0.64 · TPSA 75.4	59.7	0.78	-0.8466	-2.1200	0	23.69	204.2	0.64	75.4	2.257	0.73	0.47	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 23.7
T07 T07	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1269163651 Hydrophobic burial looks adequate: 25% exposed (2/8 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 2 clashes; 2 protein clashes; 2 severe cofactor-context clashes; moderate strain Δ 25.8 and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 207.2 · logP -3.26 · TPSA 104.4	57.2	0.62	0.9830	-2.1619	2	25.77	207.2	-3.26	104.4	3.831	0.70	0.59	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 2 protein clashes; 2 severe cofactor-context clashes; moderate strain Δ 25.8
T07 T07	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_18 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 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.2 · logP 2.58 · TPSA 90.9	58.1	0.64	-0.6426	-1.5364	0	7.90	270.2	2.58	90.9	2.297	0.70	0.58	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 severe cofactor-context clash
T07 T07	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_17 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 5 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.2 · logP -0.40 · TPSA 106.4	57.0	0.66	-0.7031	-1.6144	0	9.86	268.2	-0.40	106.4	3.913	0.73	0.56	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 5 cofactor-context clashes
T07 T07	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3013 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; 2 severe cofactor-context 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 192.2 · logP -1.21 · TPSA 111.9	57.3	0.86	-1.0405	-2.4122	0	27.17	192.2	-1.21	111.9	2.777	0.67	0.49	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 27.2
T07 T07	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46042271 strong docking, clean safety profile, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 258.3 · logP 3.97 · TPSA 37.3	56.8	0.76	-1.3961	-1.7791	2	9.16	258.3	3.97	37.3	2.284	0.76	0.64	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 cofactor-context clashes
T07 T07	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49719002 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 30.0, geometry warning, and strain ΔE = 30.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 1.69 · TPSA 110.9	57.9	0.90	-1.2118	-2.2730	1	29.96	280.7	1.69	110.9	2.708	0.70	0.52	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 30.0
T07 T07	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0139 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 1 protein contact clash; 5 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -0.85 · TPSA 96.7	55.9	0.80	-1.4324	-2.0204	1	17.63	225.2	-0.85	96.7	3.896	0.73	0.51	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 1 protein contact clash; 5 cofactor-context clashes
T07 T07	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2667 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 4 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.2 · logP 2.27 · TPSA 24.7	53.6	0.63	-0.1904	-1.7073	0	6.71	307.2	2.27	24.7	4.392	0.65	0.48	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; 3 cofactor-context clashes
T07 T07	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-49 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.3 · logP 3.22 · TPSA 56.7	53.7	0.59	-0.2619	-1.4833	0	5.73	274.3	3.22	56.7	2.214	0.67	0.51	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 2 cofactor-context clashes
T07 T07	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44304682 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.8 · logP 4.16 · TPSA 49.3	53.3	0.63	-0.4523	-1.4908	2	9.51	299.8	4.16	49.3	2.303	0.76	0.58	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T07 T07	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49718975 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.7 · logP 1.99 · TPSA 90.6	57.3	0.79	-0.8907	-2.0284	1	13.29	264.7	1.99	90.6	2.445	0.73	0.45	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T07 T07	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45982347 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.2 · logP 3.85 · TPSA 74.2	51.2	0.66	-0.7865	-1.5415	2	8.95	332.2	3.85	74.2	2.600	0.65	0.58	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; 2 cofactor-context clashes
T07 T07	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_118 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.8 · logP 1.11 · TPSA 109.5	47.7	0.39	1.8364	-1.3349	1	10.99	347.8	1.11	109.5	3.790	0.70	0.67	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 4 cofactor-context clashes
T07 T07	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56040674 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 2.24 · TPSA 55.1	47.8	0.68	-0.6427	-1.7319	3	5.40	240.3	2.24	55.1	1.488	0.70	0.44	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 2 cofactor-context clashes
T07 T07	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z871871932 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 29.1 and strain ΔE = 29.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 179.2 · logP -3.25 · TPSA 116.2	62.9	0.75	-0.0345	-2.5686	0	29.13	179.2	-3.25	116.2	3.844	0.70	0.55	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 29.1
T07 T07	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57205386 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; 8 clashes; 1 protein contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.2 · logP 4.56 · TPSA 40.5	61.1	0.74	-0.9016	-1.9397	0	12.72	287.2	4.56	40.5	2.219	0.76	0.60	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T07 T07	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_134 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; 3 protein contact clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 1.09 · TPSA 108.0	58.1	0.64	-0.1877	-1.6740	0	8.28	286.2	1.09	108.0	3.205	0.73	0.63	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes
T07 T07	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC231 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP -0.55 · TPSA 51.4	55.0	0.59	0.2071	-1.7235	0	13.22	263.3	-0.55	51.4	4.750	0.76	0.62	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 6 cofactor-context clashes
T07 T07	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_93 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.3 · logP 0.75 · TPSA 62.2	54.3	0.60	-0.1468	-1.5352	0	15.08	287.3	0.75	62.2	4.165	0.76	0.51	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T07 T07	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3174 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; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 261.7 · logP 1.15 · TPSA 94.5	55.2	0.75	-0.6928	-1.9294	0	24.81	261.7	1.15	94.5	2.653	0.63	0.55	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.8
T07 T07	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; 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 279.3 · logP 1.39 · TPSA 90.3	55.7	0.77	-0.8932	-1.9446	1	36.91	279.3	1.39	90.3	3.061	0.73	0.70	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 36.9
T07 T07	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1739254109 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.8 · logP 3.99 · TPSA 50.2	54.4	0.59	0.2273	-1.5355	0	10.66	308.8	3.99	50.2	2.192	0.62	0.48	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash
T07 T07	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3178 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; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 229.2 · logP 0.21 · TPSA 96.7	56.7	0.61	0.3785	-1.8007	0	15.55	229.2	0.21	96.7	2.621	0.70	0.59	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1824566179 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; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.10 · TPSA 70.7	54.5	0.59	-0.0652	-1.5551	1	8.12	282.3	3.10	70.7	2.159	0.73	0.60	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T07 T07	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-35 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 contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 2.50 · TPSA 58.3	55.6	0.68	-0.8574	-1.7069	1	8.32	240.3	2.50	58.3	1.956	0.73	0.49	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T07 T07	29	2 Front 2	Binding Medium Geometry Suspicious Data Complete Action Inspect	Z18451981 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: 1 protein contact clash; 3 cofactor-context clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 364.5 · logP 3.62 · TPSA 73.8	51.7	0.62	-1.1031	-1.3250	4	13.19	364.5	3.62	73.8	2.527	0.62	0.69	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein contact clash; 3 cofactor-context clashes
T07 T07	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_29 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 2.77 · TPSA 106.8	49.9	0.60	-0.2009	-1.4346	2	6.88	326.4	2.77	106.8	3.078	0.58	0.74	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; 3 cofactor-context clashes
T07 T07	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275022726 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.4 · logP 2.74 · TPSA 94.5	49.7	0.43	1.2034	-1.4412	2	14.41	333.4	2.74	94.5	2.955	0.62	0.47	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein clash
T07 T07	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2693 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 226.3 · logP 2.67 · TPSA 40.5	47.6	0.57	0.4124	-1.7756	2	8.42	226.3	2.67	40.5	2.380	0.76	0.32	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 4 cofactor-context clashes
T07 T07	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57199209 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 266.3 · logP 2.44 · TPSA 72.2	48.2	0.63	-0.3558	-1.6749	3	7.87	266.3	2.44	72.2	1.696	0.76	0.47	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T07 T07	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.3 · logP 3.24 · TPSA 45.1	48.9	0.58	-0.2218	-1.4562	1	6.39	274.3	3.24	45.1	2.972	0.67	0.49	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T07 T07	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_23 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 275.4 · logP 3.74 · TPSA 57.6	48.4	0.46	0.8911	-1.4814	2	3.90	275.4	3.74	57.6	2.224	0.73	0.64	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z64375248 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 303.7 · logP 3.44 · TPSA 94.5	52.1	0.69	-0.8478	-1.5950	2	10.80	303.7	3.44	94.5	2.711	0.62	0.65	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T07 T07	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	GemmaOHDUnisi_27 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 2.99 · TPSA 57.5	47.7	0.62	-0.3279	-1.7061	3	7.63	240.3	2.99	57.5	1.896	0.76	0.47	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T07 T07	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46049075 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.3 · logP 4.04 · TPSA 37.3	47.5	0.60	-0.4415	-1.5271	3	8.62	270.3	4.04	37.3	2.006	0.76	0.48	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T07 T07	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19358150 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein contact clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.20 · TPSA 90.9	39.4	0.55	0.0611	-1.2870	5	11.04	355.4	1.20	90.9	2.189	0.70	0.47	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; 3 cofactor-context clashes
T07 T07	40	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_43 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; 10 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	56.2	0.56	0.7928	-1.6725	0	14.88	296.4	1.83	100.3	2.834	0.70	0.72	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	41	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 235.3 · logP -0.33 · TPSA 98.8	55.1	0.73	-0.9754	-1.9073	1	16.74	235.3	-0.33	98.8	3.110	0.73	0.60	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 2 cofactor-context clashes
T07 T07	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275128596 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 255.3 · logP -0.33 · TPSA 132.1	55.6	0.56	1.1783	-1.8921	0	13.52	255.3	-0.33	132.1	4.128	0.66	0.82	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes
T07 T07	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956789 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 contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.2 · logP 4.87 · TPSA 33.1	54.0	0.59	-0.2285	-1.5518	1	6.30	326.2	4.87	33.1	2.252	0.73	0.58	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash
T07 T07	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57108748 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.2 · logP 2.87 · TPSA 70.7	57.4	0.63	-0.2309	-1.7207	0	13.85	254.2	2.87	70.7	2.062	0.73	0.58	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T07 T07	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3079 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.2 · logP 2.44 · TPSA 85.3	54.9	0.58	0.1127	-1.6542	0	12.73	254.2	2.44	85.3	2.163	0.70	0.53	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 6 cofactor-context clashes
T07 T07	46	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_71 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 contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 3.60 · TPSA 59.9	54.1	0.52	0.3103	-1.4487	0	11.87	292.3	3.60	59.9	2.039	0.73	0.53	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 1 cofactor-context clash
T07 T07	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_12 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.3 · logP -0.28 · TPSA 117.3	53.0	0.64	0.2569	-1.8750	1	16.86	250.3	-0.28	117.3	4.068	0.70	0.66	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 6 cofactor-context clashes
T07 T07	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44307713 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; 2 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.4 · logP 3.12 · TPSA 34.4	52.5	0.57	-0.2316	-1.4606	1	4.52	304.4	3.12	34.4	2.309	0.73	0.50	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 3 cofactor-context clashes
T07 T07	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 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; 10 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.2 · logP 3.13 · TPSA 91.1	53.8	0.57	0.7497	-1.7301	0	12.41	335.2	3.13	91.1	3.167	0.58	0.71	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1551900487 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes; 3 cofactor-context clashes, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 303.7 · logP -0.35 · TPSA 119.3	54.4	0.68	-0.7130	-1.6392	1	18.13	303.7	-0.35	119.3	3.871	0.73	0.64	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes; 3 cofactor-context clashes
T07 T07	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_105 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 284.4 · logP 2.73 · TPSA 69.7	51.3	0.51	0.7591	-1.5777	0	29.94	284.4	2.73	69.7	2.541	0.76	0.51	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 29.9
T07 T07	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_466 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 2.43 · TPSA 46.0	50.0	0.45	0.6034	-1.2570	0	7.41	319.4	2.43	46.0	4.228	0.62	0.67	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T07 T07	53	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; 9 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.2 · logP 3.01 · TPSA 70.4	53.9	0.63	-0.2891	-1.6235	1	11.70	321.2	3.01	70.4	2.368	0.65	0.62	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 2 severe cofactor-context clashes
T07 T07	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 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 345.3 · logP 4.33 · TPSA 59.2	52.6	0.60	-0.2871	-1.4712	1	8.92	345.3	4.33	59.2	2.872	0.62	0.66	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes
T07 T07	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891524 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; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 1.68 · TPSA 70.1	55.0	0.65	-0.3189	-1.7227	1	21.98	263.3	1.68	70.1	2.912	0.76	0.66	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.0
T07 T07	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_184 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; 14 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP 1.11 · TPSA 104.4	47.1	0.31	2.3916	-1.3128	0	14.89	323.4	1.11	104.4	3.199	0.70	0.57	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 14 protein contact clashes; 3 cofactor-context clashes
T07 T07	57	3 Front 3	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; 7 clashes; 5 protein contact clashes; 2 severe cofactor-context 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 278.7 · logP 2.90 · TPSA 85.1	52.8	0.73	-0.4045	-2.0915	1	28.12	278.7	2.90	85.1	2.263	0.70	0.51	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 28.1
T07 T07	58	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_69 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.4 · logP 4.16 · TPSA 50.7	49.8	0.47	0.5041	-1.3693	0	21.63	294.4	4.16	50.7	2.335	0.76	0.39	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 21.6
T07 T07	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1020 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 245.3 · logP 1.10 · TPSA 67.2	47.6	0.49	1.2797	-1.8061	2	11.73	245.3	1.10	67.2	2.151	0.76	0.57	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-29 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein contact clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.3 · logP 3.24 · TPSA 45.1	50.1	0.60	-0.3110	-1.4906	1	11.17	274.3	3.24	45.1	2.936	0.67	0.56	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 3 cofactor-context clashes
T07 T07	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1541758494 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 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 294.4 · logP 3.40 · TPSA 52.9	39.6	0.54	-0.1332	-1.3964	4	13.71	294.4	3.40	52.9	2.671	0.76	0.33	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T07 T07	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1536704858 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 290.4 · logP 2.49 · TPSA 59.1	40.1	0.40	1.7220	-1.5093	3	14.46	290.4	2.49	59.1	2.060	0.76	0.35	0.94	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T07 T07	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49536372 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; 12 clashes; 1 protein contact clash; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.3 · logP 3.70 · TPSA 64.9	57.6	0.59	0.0325	-1.5820	0	16.97	278.3	3.70	64.9	2.114	0.73	0.70	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; 2 severe cofactor-context clashes
T07 T07	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31082970 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; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.4 · logP 2.89 · TPSA 56.0	55.2	0.61	-0.2215	-1.5968	0	23.17	285.4	2.89	56.0	2.586	0.73	0.52	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 23.2
T07 T07	65	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1255449978 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 183.2 · logP 0.35 · TPSA 72.7	54.6	0.66	0.9535	-2.5314	1	9.26	183.2	0.35	72.7	2.652	0.73	0.61	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; 1 severe cofactor-context clash
T07 T07	66	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_486 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 1.43 · TPSA 67.7	52.0	0.69	-0.6679	-1.7831	1	24.62	240.3	1.43	67.7	3.602	0.73	0.47	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.6
T07 T07	67	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3082 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 7 protein contact clashes; 6 cofactor-context clashes, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.2 · logP 0.90 · TPSA 128.4	53.8	0.61	0.6279	-1.8055	1	19.14	273.2	0.90	128.4	2.292	0.70	0.64	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; 6 cofactor-context clashes
T07 T07	68	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18499260 Hydrophobic burial looks adequate: 17% exposed (2/12 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 1.23 · TPSA 76.6	51.2	0.71	-1.1540	-1.7085	2	23.29	265.3	1.23	76.6	3.526	0.73	0.62	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 23.3
T07 T07	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0342 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; 3 protein contact clashes; 2 cofactor-context clashes; 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 296.8 · logP 2.40 · TPSA 72.2	51.4	0.60	-0.1385	-1.5884	1	20.72	296.8	2.40	72.2	1.783	0.70	0.60	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 20.7
T07 T07	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_11 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 contact clash; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 3.89 · TPSA 63.6	51.7	0.55	-0.1644	-1.4299	0	10.14	305.4	3.89	63.6	2.223	0.62	0.48	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; 3 cofactor-context clashes
T07 T07	71	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49894131 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; 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 309.4 · logP 3.41 · TPSA 63.1	50.0	0.64	-0.5480	-1.4958	1	22.15	309.4	3.41	63.1	2.558	0.62	0.42	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; moderate strain Δ 22.2
T07 T07	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44089721 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein contact clash; 6 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.4 · logP 2.08 · TPSA 37.6	50.0	0.54	0.0297	-1.4221	1	10.05	291.4	2.08	37.6	3.756	0.73	0.52	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; 6 cofactor-context clashes
T07 T07	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z274534584 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 1.83 · TPSA 82.3	49.6	0.58	-0.4670	-1.2713	2	14.62	365.4	1.83	82.3	2.160	0.70	0.57	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes
T07 T07	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547268 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; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.3 · logP 2.70 · TPSA 74.6	50.6	0.41	1.9775	-1.5677	0	15.88	291.3	2.70	74.6	2.100	0.73	0.54	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes
T07 T07	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57904357 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.2 · logP 2.99 · TPSA 74.6	53.6	0.67	-0.8445	-1.5960	1	17.95	354.2	2.99	74.6	2.384	0.65	0.60	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T07 T07	76	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC395 clean safety profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.4 · logP 4.73 · TPSA 38.7	48.2	0.55	0.0615	-1.4379	2	18.45	330.4	4.73	38.7	3.398	0.76	0.61	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 cofactor-context clash
T07 T07	77	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1321 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 contact clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.8 · logP 2.79 · TPSA 66.9	50.0	0.55	0.0702	-1.2628	1	19.02	341.8	2.79	66.9	2.171	0.62	0.52	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; 2 cofactor-context clashes
T07 T07	78	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 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 contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	48.5	0.55	-0.2149	-1.3166	2	12.95	315.3	1.60	88.0	2.587	0.73	0.54	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; 2 cofactor-context clashes
T07 T07	79	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56838367 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.3 · logP 4.90 · TPSA 43.3	44.7	0.64	-0.6287	-1.5738	2	13.21	380.3	4.90	43.3	2.819	0.54	0.35	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; 4 cofactor-context clashes
T07 T07	80	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_130 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 3.27 · TPSA 72.2	44.8	0.54	-0.0457	-1.3091	3	12.58	326.4	3.27	72.2	2.347	0.65	0.56	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 1 cofactor-context clash
T07 T07	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_26 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 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 434.2 · logP 4.55 · TPSA 59.2	49.6	0.62	-0.3558	-1.5169	1	9.63	434.2	4.55	59.2	2.985	0.43	0.66	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes
T07 T07	82	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-28 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 3.75 · TPSA 45.1	48.0	0.60	-0.1398	-1.4768	1	11.27	300.4	3.75	45.1	2.740	0.55	0.55	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 3 cofactor-context clashes
T07 T07	83	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_24 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.3 · logP 3.30 · TPSA 59.2	44.4	0.42	1.4129	-1.4363	2	7.18	312.3	3.30	59.2	2.902	0.62	0.67	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; 1 severe cofactor-context clash
T07 T07	84	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 3 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 4.31 · TPSA 69.9	34.0	0.17	4.1504	-1.4660	3	14.04	342.4	4.31	69.9	2.737	0.76	0.49	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes; 1 cofactor-context clash
T07 T07	85	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_38 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.7 · logP 3.53 · TPSA 60.9	55.3	0.61	-0.1953	-1.6262	0	24.15	273.7	3.53	60.9	2.073	0.73	0.51	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 24.2
T07 T07	86	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0301 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; 4 cofactor-context 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 311.2 · logP 1.79 · TPSA 78.4	52.1	0.54	0.6483	-1.6698	0	22.28	311.2	1.79	78.4	4.083	0.73	0.56	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 22.3
T07 T07	87	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16042309 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 contact clash; 3 cofactor-context clashes, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.9 · logP 3.86 · TPSA 61.1	52.9	0.58	-0.4668	-1.3120	0	18.71	355.9	3.86	61.1	2.544	0.62	0.55	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; 3 cofactor-context clashes
T07 T07	88	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 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; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	53.0	0.59	-0.0790	-1.6482	1	9.19	271.3	2.23	72.7	2.818	0.73	0.64	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T07 T07	89	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31076755 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 contact clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.8 · logP 3.47 · TPSA 69.4	54.7	0.57	-0.4127	-1.4097	0	17.14	346.8	3.47	69.4	2.452	0.73	0.57	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein contact clash; 2 cofactor-context clashes
T07 T07	90	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_335 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 severe cofactor-context clashes; high strain Δ 51.4, geometry warning, and strain ΔE = 51.4 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	51.0	0.63	-0.3770	-1.4924	1	51.43	300.3	0.85	89.8	2.174	0.73	0.60	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 severe cofactor-context clashes; high strain Δ 51.4
T07 T07	91	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546616194 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.2, geometry warning, and strain ΔE = 37.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.2 · logP -0.05 · TPSA 136.4	50.1	0.65	-0.6891	-1.6078	1	37.20	287.2	-0.05	136.4	3.382	0.70	0.57	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.2
T07 T07	92	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56845221 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.5 · logP 3.86 · TPSA 46.5	49.3	0.66	-0.8794	-1.5941	1	18.74	308.5	3.86	46.5	2.450	0.62	0.31	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes
T07 T07	93	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_94 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 contact clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.4 · logP 3.71 · TPSA 62.7	50.4	0.54	0.0317	-1.3695	1	12.36	291.4	3.71	62.7	2.063	0.73	0.42	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; 1 cofactor-context clash
T07 T07	94	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_69 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 5 cofactor-context clashes; high strain Δ 34.6, geometry warning, and strain ΔE = 34.6 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	49.8	0.69	-1.0891	-1.6633	1	34.57	282.3	-1.68	111.0	3.939	0.70	0.56	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 5 cofactor-context clashes; high strain Δ 34.6
T07 T07	95	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_161 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; 9 cofactor-context clashes; 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 239.3 · logP 0.35 · TPSA 76.0	48.4	0.62	-0.0727	-1.7846	2	24.34	239.3	0.35	76.0	2.483	0.73	0.53	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 9 cofactor-context clashes; moderate strain Δ 24.3
T07 T07	96	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Schistosoma_126 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.7 · logP 4.04 · TPSA 57.5	49.7	0.60	-0.3714	-1.5309	1	17.51	297.7	4.04	57.5	2.179	0.73	0.35	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash
T07 T07	97	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC275 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein contact clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.3 · logP 2.74 · TPSA 71.2	48.5	0.60	-0.5342	-1.4819	2	17.29	299.3	2.74	71.2	2.156	0.73	0.48	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein contact clash; 1 severe cofactor-context clash
T07 T07	98	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547277 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; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 1.56 · TPSA 83.8	49.8	0.37	2.4707	-1.6896	0	15.34	271.3	1.56	83.8	2.004	0.73	0.57	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash
T07 T07	99	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547116 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; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.1 · logP 2.86 · TPSA 74.6	47.0	0.36	2.3144	-1.6126	0	15.29	310.1	2.86	74.6	2.236	0.65	0.48	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 4 cofactor-context clashes
T07 T07	100	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_95 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; 6 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.8 · logP 4.08 · TPSA 59.9	47.7	0.50	0.7245	-1.4501	1	10.87	326.8	4.08	59.9	2.215	0.62	0.45	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; 1 cofactor-context clash
T07 T07	101	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1162463429 40% of hydrophobic surface appears solvent-exposed (4/10 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 242.2 · logP -1.51 · TPSA 104.5	41.6	0.54	0.7169	-1.7909	4	14.94	242.2	-1.51	104.5	3.376	0.73	0.60	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 2 cofactor-context clashes
T07 T07	102	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19768756 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 1.52 · TPSA 72.5	39.1	0.31	2.4526	-1.4628	2	19.12	319.4	1.52	72.5	2.452	0.76	0.39	0.93	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T07 T07	103	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56786752 40% of hydrophobic surface appears solvent-exposed (4/10 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein contact clash; 4 cofactor-context clashes; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 269.2 · logP -1.00 · TPSA 119.3	44.5	0.66	-0.8576	-1.5897	4	20.63	269.2	-1.00	119.3	3.794	0.73	0.64	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; 4 cofactor-context clashes; moderate strain Δ 20.6
T07 T07	104	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104497306 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; 4 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 0.45 · TPSA 124.0	54.8	0.60	-0.2175	-1.7518	0	16.73	265.3	0.45	124.0	2.092	0.70	0.60	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T07 T07	105	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639124 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; 5 protein contact clashes; 4 cofactor-context clashes; 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 290.4 · logP 3.10 · TPSA 59.1	52.8	0.53	0.2655	-1.5893	0	24.27	290.4	3.10	59.1	2.032	0.73	0.56	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 24.3
T07 T07	106	6 Front 6	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; 9 clashes; 5 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 30.3, geometry warning, and strain ΔE = 30.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 1.43 · TPSA 110.4	53.7	0.54	0.4285	-1.5172	0	30.29	298.3	1.43	110.4	2.505	0.73	0.70	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 30.3
T07 T07	107	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56765438 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; 4 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 3.45 · TPSA 87.6	51.8	0.49	0.3605	-1.3400	0	15.81	324.3	3.45	87.6	2.842	0.58	0.74	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T07 T07	108	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z239122898 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; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 248.3 · logP 2.07 · TPSA 72.2	51.6	0.53	0.8318	-1.8537	0	10.76	248.3	2.07	72.2	1.609	0.70	0.54	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; 4 cofactor-context clashes
T07 T07	109	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_126 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; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.55 · TPSA 84.2	50.9	0.58	-0.2361	-1.4051	0	23.83	327.4	3.55	84.2	2.082	0.58	0.44	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 23.8
T07 T07	110	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851526 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes; 3 cofactor-context clashes, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 251.3 · logP 1.31 · TPSA 65.6	50.2	0.57	0.2879	-1.6609	1	18.87	251.3	1.31	65.6	4.388	0.73	0.61	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; 3 cofactor-context clashes
T07 T07	111	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_41 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 1.84 · TPSA 109.6	56.5	0.60	0.5340	-1.6276	0	27.25	326.4	1.84	109.6	2.866	0.70	0.79	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.3
T07 T07	112	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0566 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; 4 cofactor-context clashes; 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 281.3 · logP -0.56 · TPSA 151.3	49.6	0.54	0.6502	-1.6827	0	20.69	281.3	-0.56	151.3	3.283	0.53	0.77	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 20.7
T07 T07	113	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547294 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; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 257.2 · logP 1.26 · TPSA 94.8	53.0	0.51	1.3626	-1.8391	0	15.82	257.2	1.26	94.8	2.196	0.73	0.56	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	114	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2989 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 239.2 · logP 1.65 · TPSA 94.2	48.0	0.59	0.0230	-1.6797	2	28.03	239.2	1.65	94.2	2.977	0.73	0.61	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 28.0
T07 T07	115	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_133 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 2.08 · TPSA 106.2	50.8	0.51	0.8008	-1.4479	1	12.06	344.3	2.08	106.2	4.172	0.73	0.71	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	116	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56862630 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; 7 protein contact clashes; 5 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 284.3 · logP 3.04 · TPSA 59.1	52.3	0.46	0.9304	-1.5267	0	15.29	284.3	3.04	59.1	1.736	0.73	0.56	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; 5 cofactor-context clashes
T07 T07	117	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2309 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 5 protein contact clashes; 3 cofactor-context 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 268.3 · logP 1.39 · TPSA 67.9	47.3	0.59	0.0857	-1.6157	2	25.78	268.3	1.39	67.9	3.120	0.73	0.53	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 25.8
T07 T07	118	6 Front 6	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 contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 4.52 · TPSA 58.0	48.1	0.53	0.1950	-1.3899	1	14.30	305.4	4.52	58.0	2.136	0.62	0.45	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T07 T07	119	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56918206 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 3.61 · TPSA 79.3	47.5	0.53	0.1460	-1.3957	2	13.74	292.3	3.61	79.3	2.361	0.70	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 3 cofactor-context clashes
T07 T07	120	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49684351 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 3.37 · TPSA 61.7	51.4	0.51	1.3716	-1.7666	1	16.40	296.4	3.37	61.7	2.152	0.73	0.63	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 2 cofactor-context clashes
T07 T07	121	6 Front 6	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; 11 clashes; 2 protein clashes; 5 cofactor-context clashes, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.2 · logP 1.99 · TPSA 131.4	48.8	0.36	2.5459	-1.6180	0	18.66	302.2	1.99	131.4	2.545	0.63	0.71	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 5 cofactor-context clashes
T07 T07	122	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_42 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; 11 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	52.0	0.55	0.8352	-1.6873	1	16.95	296.4	1.83	100.3	2.873	0.70	0.70	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	123	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_32 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash, 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 236.3 · logP 2.51 · TPSA 77.8	44.4	0.55	0.6824	-1.7724	3	18.93	236.3	2.51	77.8	2.673	0.73	0.51	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	124	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_124 Hydrophobic burial looks adequate: 14% exposed (2/14 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 255.3 · logP 1.17 · TPSA 58.1	45.1	0.58	-0.1354	-1.6218	2	14.58	255.3	1.17	58.1	4.429	0.73	0.44	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 3 cofactor-context clashes
T07 T07	125	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57745167 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; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.4 · logP 3.34 · TPSA 59.1	51.6	0.42	1.3739	-1.5120	0	15.34	298.4	3.34	59.1	1.782	0.73	0.60	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 4 cofactor-context clashes
T07 T07	126	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30858102 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.9 · logP 3.17 · TPSA 89.3	43.9	0.43	0.8369	-1.2245	2	11.96	394.9	3.17	89.3	2.018	0.58	0.58	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes
T07 T07	127	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_25 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 2 cofactor-context clashes; 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 276.4 · logP 0.83 · TPSA 41.3	41.4	0.61	-0.5836	-1.5500	4	20.67	276.4	0.83	41.3	5.068	0.73	0.67	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 20.7
T07 T07	128	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3643 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; 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 304.7 · logP -2.11 · TPSA 144.2	40.3	0.61	-0.0783	-1.5977	4	25.96	304.7	-2.11	144.2	4.016	0.60	0.66	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.0
T07 T07	129	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25716555 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; 3 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 56.3 and strain ΔE = 56.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.5 · logP 1.77 · TPSA 121.6	55.2	0.54	-0.2090	-1.0808	1	56.27	404.5	1.77	121.6	3.018	0.66	0.69	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 3 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 56.3
T07 T07	130	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26033641 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 contact clashes; 1 severe cofactor-context clash; high strain Δ 46.3, geometry warning, and strain ΔE = 46.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.4 · logP 1.60 · TPSA 136.6	51.7	0.53	0.4572	-1.4672	0	46.34	336.4	1.60	136.6	3.223	0.70	0.77	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 46.3
T07 T07	131	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25217831 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.3 · logP 2.86 · TPSA 76.0	52.1	0.47	0.3235	-1.4070	0	13.98	306.3	2.86	76.0	1.886	0.70	0.63	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes
T07 T07	132	7 Front 7	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; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.8 · logP 1.71 · TPSA 77.3	51.0	0.51	0.3857	-1.5274	0	26.81	306.8	1.71	77.3	3.937	0.70	0.76	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 26.8
T07 T07	133	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_78 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.3 · logP 1.46 · TPSA 110.9	49.9	0.56	0.2961	-1.5872	0	29.44	283.3	1.46	110.9	2.348	0.63	0.64	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.4
T07 T07	134	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431039903 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; 12 clashes; 2 protein contact clashes; 6 cofactor-context clashes; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 251.3 · logP 2.24 · TPSA 65.1	50.6	0.55	0.1191	-1.6204	1	25.94	251.3	2.24	65.1	2.896	0.73	0.70	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 6 cofactor-context clashes; moderate strain Δ 25.9
T07 T07	135	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 0.96 · TPSA 138.7	47.6	0.52	0.1533	-1.2829	2	15.41	351.4	0.96	138.7	2.689	0.63	0.74	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; 1 severe cofactor-context clash
T07 T07	136	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31261051 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.0 · logP 4.39 · TPSA 72.0	48.1	0.54	-0.1500	-1.2675	0	27.95	400.0	4.39	72.0	2.605	0.43	0.60	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 27.9
T07 T07	137	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0562 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; 10 clashes; 2 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP -0.18 · TPSA 154.3	52.9	0.56	0.0568	-1.4935	0	24.92	323.4	-0.18	154.3	3.050	0.60	0.77	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 24.9
T07 T07	138	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 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; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 39.2, geometry warning, and strain ΔE = 39.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 1.17 · TPSA 92.0	51.2	0.51	0.9089	-1.5452	0	39.18	348.4	1.17	92.0	3.762	0.70	0.81	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 39.2
T07 T07	139	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_112 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.5 · logP 1.59 · TPSA 37.6	46.8	0.53	-0.0385	-1.3079	1	24.73	322.5	1.59	37.6	4.615	0.73	0.52	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 24.7
T07 T07	140	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0307 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; 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 343.2 · logP 3.27 · TPSA 58.2	50.8	0.51	0.8102	-1.5642	0	20.70	343.2	3.27	58.2	3.273	0.65	0.58	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 20.7
T07 T07	141	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_40 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.5, geometry warning, and strain ΔE = 29.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.7 · logP 2.10 · TPSA 101.6	49.8	0.60	-0.1043	-1.6887	0	29.50	287.7	2.10	101.6	2.452	0.63	0.57	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.5
T07 T07	142	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3075 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; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 233.2 · logP 1.77 · TPSA 79.5	49.3	0.49	1.1049	-1.7683	1	15.35	233.2	1.77	79.5	2.303	0.73	0.56	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	143	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31216107 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 236.3 · logP 2.66 · TPSA 39.1	46.3	0.49	1.1505	-1.7084	1	14.77	236.3	2.66	39.1	3.166	0.73	0.35	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T07 T07	144	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395443 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 2.54 · TPSA 57.8	46.8	0.50	1.1458	-1.7487	2	11.30	265.3	2.54	57.8	1.837	0.73	0.51	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash
T07 T07	145	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_128 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, 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 300.4 · logP 2.21 · TPSA 87.6	44.4	0.41	1.5424	-1.4817	1	15.16	300.4	2.21	87.6	2.809	0.58	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T07 T07	146	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1515383340 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 244.2 · logP -3.17 · TPSA 143.7	47.3	0.55	0.7411	-1.8158	1	25.22	244.2	-3.17	143.7	3.687	0.60	0.61	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 25.2
T07 T07	147	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_20 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 2.26 · TPSA 125.2	43.7	0.43	1.8078	-1.3374	2	14.78	400.5	2.26	125.2	3.190	0.52	0.79	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash
T07 T07	148	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2308 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash; 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 250.2 · logP -0.64 · TPSA 94.2	48.3	0.51	1.0853	-1.7499	0	35.40	250.2	-0.64	94.2	3.608	0.73	0.44	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 35.4
T07 T07	149	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_327 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; 1 cofactor-context clash, 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 363.5 · logP 1.54 · TPSA 47.1	41.2	0.36	0.8167	-1.1243	0	19.49	363.5	1.54	47.1	5.874	0.70	0.54	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; 1 cofactor-context clash
T07 T07	150	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639094 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; 3 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.2 · logP 3.80 · TPSA 59.1	48.4	0.38	1.7658	-1.5073	0	15.42	363.2	3.80	59.1	1.860	0.62	0.60	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 3 cofactor-context clashes
T07 T07	151	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44304365 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; 3 cofactor-context 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 340.8 · logP 3.67 · TPSA 41.6	45.0	0.39	1.7155	-1.3156	1	21.21	340.8	3.67	41.6	2.165	0.65	0.49	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 21.2
T07 T07	152	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_376 Hydrophobic burial looks adequate: 16% exposed (3/19 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 4 protein contact clashes; 1 severe cofactor-context clash, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.4 · logP 2.66 · TPSA 106.8	39.9	0.44	0.8251	-1.2167	3	18.01	349.4	2.66	106.8	3.285	0.58	0.64	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; 1 severe cofactor-context clash
T07 T07	153	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z17900388 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 25.1, geometry warning, and strain ΔE = 25.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.86 · TPSA 65.8	37.2	0.52	0.1729	-1.3419	5	25.07	325.4	3.86	65.8	2.067	0.65	0.62	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 25.1
T07 T07	154	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z286182030 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 contact clashes; 1 severe cofactor-context clash; 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 439.7 · logP 2.69 · TPSA 106.3	51.1	0.51	0.0002	-1.3112	0	28.42	439.7	2.69	106.3	2.129	0.62	0.67	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 28.4
T07 T07	155	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57300850 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 cofactor-context clash, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.5 · logP 3.43 · TPSA 66.5	47.8	0.48	0.0288	-1.2023	1	18.94	358.5	3.43	66.5	2.266	0.65	0.59	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 cofactor-context clash
T07 T07	156	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0822 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP -0.26 · TPSA 144.0	50.4	0.49	1.0228	-1.6322	0	25.34	281.3	-0.26	144.0	2.358	0.60	0.67	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 25.3
T07 T07	157	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z246803428 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 contact clash; 2 cofactor-context clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 3.35 · TPSA 68.3	47.6	0.51	0.0266	-1.3546	1	19.40	328.4	3.35	68.3	1.916	0.62	0.55	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; 2 cofactor-context clashes
T07 T07	158	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC283 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 277.3 · logP 3.24 · TPSA 57.2	47.4	0.42	1.7275	-1.6324	1	13.32	277.3	3.24	57.2	2.028	0.73	0.51	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 2 cofactor-context clashes
T07 T07	159	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27682747 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.58 · TPSA 89.3	46.9	0.53	0.4907	-1.6182	2	22.76	296.4	1.58	89.3	1.830	0.73	0.53	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 22.8
T07 T07	160	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57728545 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; 1 protein clash; 7 cofactor-context clashes; high strain Δ 65.9, geometry warning, and strain ΔE = 65.9 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	46.3	0.52	1.1873	-1.7473	0	65.89	302.3	-1.34	139.7	3.829	0.66	0.70	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 7 cofactor-context clashes; high strain Δ 65.9
T07 T07	161	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49732247 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 1.70 · TPSA 107.9	48.8	0.44	1.5369	-1.5156	1	29.87	311.3	1.70	107.9	2.498	0.70	0.77	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 29.9
T07 T07	162	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56787353 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein contact clashes; high strain Δ 32.7, geometry warning, and strain ΔE = 32.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 334.4 · logP 3.49 · TPSA 59.3	44.8	0.55	-0.4215	-1.2904	1	32.75	334.4	3.49	59.3	2.634	0.62	0.41	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; high strain Δ 32.7
T07 T07	163	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27728762 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; 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 320.1 · logP 2.49 · TPSA 74.6	46.9	0.48	1.2992	-1.6853	1	23.08	320.1	2.49	74.6	2.219	0.65	0.51	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.1
T07 T07	164	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; 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 286.2 · logP 2.28 · TPSA 111.1	51.3	0.45	1.2229	-1.5356	0	21.83	286.2	2.28	111.1	2.375	0.66	0.71	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.8
T07 T07	165	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639322 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.8 · logP 3.75 · TPSA 59.1	49.3	0.46	1.0923	-1.5928	0	24.24	324.8	3.75	59.1	2.121	0.62	0.60	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 24.2
T07 T07	166	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_44 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 contact clashes; 1 severe cofactor-context 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 283.3 · logP 1.46 · TPSA 110.9	50.0	0.54	0.1971	-1.4932	0	32.02	283.3	1.46	110.9	2.406	0.63	0.68	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 32.0
T07 T07	167	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639156 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; 4 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.3 · logP 3.31 · TPSA 59.1	49.8	0.44	0.8944	-1.4114	0	16.27	320.3	3.31	59.1	2.067	0.62	0.60	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; 4 cofactor-context clashes
T07 T07	168	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_131 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 26.9, geometry warning, and strain ΔE = 26.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 1.27 · TPSA 128.4	47.5	0.43	1.7817	-1.3531	1	26.89	393.5	1.27	128.4	3.267	0.66	0.74	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 26.9
T07 T07	169	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31408577 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.9 · logP 3.97 · TPSA 88.4	42.8	0.39	1.4603	-1.2841	2	15.70	404.9	3.97	88.4	2.015	0.58	0.64	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash
T07 T07	170	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49610429 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 severe cofactor-context clash; high strain Δ 60.4, geometry warning, and strain ΔE = 60.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.4 · logP 1.82 · TPSA 128.3	45.1	0.53	-0.1430	-1.2345	1	60.42	366.4	1.82	128.3	2.626	0.66	0.62	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 severe cofactor-context clash; high strain Δ 60.4
T07 T07	171	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431036083 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; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.8 · logP 2.90 · TPSA 65.1	49.4	0.51	0.5533	-1.5957	1	25.50	285.8	2.90	65.1	2.941	0.73	0.68	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.5
T07 T07	172	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 Hydrophobic burial looks adequate: 9% exposed (2/23 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	43.2	0.44	1.6024	-1.3898	2	15.50	409.5	3.80	100.6	3.606	0.66	0.60	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash
T07 T07	173	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395442 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 2.85 · TPSA 65.1	46.7	0.49	1.3517	-1.7307	2	14.39	280.3	2.85	65.1	1.803	0.73	0.51	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash
T07 T07	174	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395492 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 3.14 · TPSA 44.9	46.7	0.48	1.2543	-1.7169	2	11.30	264.3	3.14	44.9	1.612	0.73	0.51	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash
T07 T07	175	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK138 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.5 · logP 5.41 · TPSA 64.7	38.2	0.36	0.9364	-1.0035	2	13.87	411.5	5.41	64.7	3.236	0.40	0.71	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; 2 cofactor-context clashes
T07 T07	176	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56800227 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; high strain Δ 49.4, geometry warning, and strain ΔE = 49.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.3 · logP 3.58 · TPSA 105.9	33.7	0.56	-0.4563	-1.3303	4	49.36	307.3	3.58	105.9	3.149	0.58	0.48	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein contact clashes; high strain Δ 49.4
T07 T07	177	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_259 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.3 · logP 3.07 · TPSA 91.5	33.3	0.29	2.7988	-1.4807	2	12.09	286.3	3.07	91.5	2.515	0.45	0.45	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 severe cofactor-context clash
T07 T07	178	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK160 Hydrophobic burial looks adequate: 13% exposed (3/23 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	35.8	0.38	1.6553	-1.2346	3	14.20	410.5	4.14	108.8	3.520	0.48	0.64	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash
T07 T07	179	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK129 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein contact clashes; 3 cofactor-context clashes; high strain Δ 66.8, geometry warning, and strain ΔE = 66.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.3 · logP -1.87 · TPSA 168.8	33.9	0.57	-0.2358	-1.4530	4	66.84	313.3	-1.87	168.8	4.104	0.60	0.72	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; 3 cofactor-context clashes; high strain Δ 66.8
T07 T07	180	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 4.07 · TPSA 41.5	46.1	0.46	0.5434	-1.2425	1	23.70	331.4	4.07	41.5	2.552	0.62	0.57	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.7
T07 T07	181	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0772 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP -0.55 · TPSA 153.2	46.3	0.46	1.7264	-1.8704	0	21.24	280.3	-0.55	153.2	3.061	0.53	0.74	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.2
T07 T07	182	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56761309 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; 2 severe cofactor-context 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 362.4 · logP 0.13 · TPSA 76.2	42.8	0.36	1.0587	-1.1648	1	30.59	362.4	0.13	76.2	4.135	0.73	0.64	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 30.6
T07 T07	183	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_346 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; 1 cofactor-context clash, 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 401.7 · logP 4.42 · TPSA 66.4	45.8	0.43	0.9544	-1.2926	0	19.55	401.7	4.42	66.4	2.567	0.43	0.64	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; 1 cofactor-context clash
T07 T07	184	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27776449 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; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 39.0, geometry warning, and strain ΔE = 39.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.2 · logP 2.40 · TPSA 86.9	43.6	0.53	0.3786	-1.4163	1	39.01	359.2	2.40	86.9	2.151	0.52	0.56	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 39.0
T07 T07	185	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57159620 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; 5 protein contact clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 345.4 · logP 4.54 · TPSA 51.1	47.5	0.38	1.2011	-1.2182	0	20.26	345.4	4.54	51.1	2.787	0.62	0.65	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 20.3
T07 T07	186	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_62 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; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 26.6, geometry warning, and strain ΔE = 26.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.8 · logP 2.50 · TPSA 109.6	45.7	0.44	1.5643	-1.4385	1	26.64	360.8	2.50	109.6	3.099	0.58	0.68	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 26.6
T07 T07	187	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56902329 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 45.3, geometry warning, and strain ΔE = 45.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 435.3 · logP 1.98 · TPSA 92.0	45.1	0.43	1.3986	-1.3526	1	45.34	435.3	1.98	92.0	3.448	0.66	0.77	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 45.3
T07 T07	188	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_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; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 1.15 · TPSA 117.4	45.9	0.39	1.8739	-1.4618	1	22.03	324.4	1.15	117.4	2.769	0.70	0.63	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 22.0
T07 T07	189	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511374 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, 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 331.4 · logP 3.44 · TPSA 75.1	42.5	0.35	2.3922	-1.5365	1	18.54	331.4	3.44	75.1	2.294	0.58	0.52	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T07 T07	190	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; 12 clashes; 4 protein contact clashes; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.5 · logP 3.97 · TPSA 55.4	42.5	0.40	0.8530	-1.2041	1	29.02	359.5	3.97	55.4	2.845	0.65	0.48	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 29.0
T07 T07	191	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_491 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.3 · logP 0.89 · TPSA 94.2	42.0	0.52	0.3453	-1.5432	3	24.16	285.3	0.89	94.2	2.014	0.73	0.47	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 24.2
T07 T07	192	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27781359 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP 2.04 · TPSA 64.0	43.1	0.44	1.5267	-1.5848	2	20.26	279.3	2.04	64.0	1.633	0.73	0.33	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 20.3
T07 T07	193	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639370 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 2 cofactor-context 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 369.3 · logP 3.86 · TPSA 59.1	47.5	0.42	1.4427	-1.5646	0	28.37	369.3	3.86	59.1	2.166	0.62	0.60	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 28.4
T07 T07	194	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC369 Hydrophobic burial looks adequate: 9% exposed (2/22 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 3.96 · TPSA 100.6	44.8	0.49	0.6014	-1.2532	2	17.56	427.5	3.96	100.6	3.829	0.66	0.65	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash
T07 T07	195	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_16 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 4 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.35 · TPSA 117.3	41.4	0.42	1.0028	-1.2284	3	20.37	344.4	1.35	117.3	3.991	0.70	0.73	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 20.4
T07 T07	196	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_45 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 2.92 · TPSA 88.0	37.4	0.23	2.8643	-1.2021	2	18.24	346.4	2.92	88.0	2.557	0.58	0.61	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash
T07 T07	197	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1664164203 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 3.10 · TPSA 62.1	40.6	0.51	0.1855	-1.4114	3	20.39	310.4	3.10	62.1	2.542	0.65	0.48	0.95	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.4
T07 T07	198	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44915084 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 51.4, geometry warning, and strain ΔE = 51.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.3 · logP 1.80 · TPSA 112.2	37.2	0.52	-0.3686	-1.3253	3	51.38	314.3	1.80	112.2	2.930	0.70	0.48	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 51.4
T07 T07	199	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z89541367 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 1 severe cofactor-context 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 361.4 · logP 3.22 · TPSA 74.8	45.3	0.42	0.7243	-1.1373	1	26.47	361.4	3.22	74.8	2.697	0.62	0.65	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 severe cofactor-context clash; moderate strain Δ 26.5
T07 T07	200	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z126938578 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; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 2.54 · TPSA 76.6	44.3	0.31	1.6526	-1.1139	0	28.98	365.4	2.54	76.6	2.212	0.58	0.61	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.0

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.