Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei DHFR · T06

T. brucei PDB 8RHT

Protein: Dihydrofolate reductase

Receptor context: 1 cofactors / ions kept for scoring, 3 ligand-like HETATM excluded.

Kept context: A:NDP301

Targets

each capped at 50 ligands

Best-pose candidates

626

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 2 · Dropped 2

Stayed 198 of 200 legacy picks

T06

Native Front 1: 6

200 / 626 shortlisted

Best: NMT-TY0113 · score 64.4

Pareto layers observed: 18

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

Diversity: novelty 0.45 · close analogs 0

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

Added: Z27652139, KB_chagas_16 · Dropped: ulfkktlib_1313, NMT-TY0938

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
T06 T06	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0113 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; 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 245.3 · logP 1.67 · TPSA 60.9	64.4	0.76	-0.0027	-1.3400	0	6.20	245.3	1.67	60.9	3.183	0.76	0.78	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T06 T06	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z240126628 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; 2 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 224.3 · logP 2.16 · TPSA 69.1	63.1	0.85	0.5484	-1.7367	0	15.17	224.3	2.16	69.1	2.487	0.76	0.43	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 1 protein clash; 1 severe cofactor-context clash
T06 T06	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_DCM_29 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; 11 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 208.3 · logP 2.73 · TPSA 27.6	60.2	0.77	0.2836	-1.4628	0	6.57	208.3	2.73	27.6	2.353	0.73	0.40	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
T06 T06	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56838367 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; 4 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	53.6	0.81	-0.6975	-1.2090	2	8.50	380.3	4.90	43.3	2.819	0.54	0.41	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes
T06 T06	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18553107 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.9 · logP 5.67 · TPSA 43.1	53.0	0.73	-0.2177	-1.0732	1	5.92	359.9	5.67	43.1	2.256	0.43	0.47	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash
T06 T06	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1537384907 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 4.36 · TPSA 59.1	48.5	0.60	0.5906	-0.9103	3	7.74	344.4	4.36	59.1	2.458	0.62	0.47	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash
T06 T06	7	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-8 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; 5 protein contact clashes, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 216.3 · logP 0.70 · TPSA 69.5	61.7	0.79	0.0688	-1.4303	0	18.31	216.3	0.70	69.5	4.250	0.76	0.69	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes
T06 T06	8	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1162450205 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; 4 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 195.7 · logP 1.61 · TPSA 43.4	61.2	0.82	0.5803	-1.7598	1	6.50	195.7	1.61	43.4	2.858	0.76	0.54	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash
T06 T06	9	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_12 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 5 protein contact 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	60.1	0.78	-0.0318	-1.3639	0	12.03	250.3	-0.28	117.3	4.068	0.70	0.64	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 5 protein contact clashes
T06 T06	10	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27358469 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; 5 protein contact clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 2.07 · TPSA 72.2	60.5	0.73	0.0395	-1.2596	0	10.46	264.3	2.07	72.2	2.116	0.76	0.47	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; 1 severe cofactor-context clash
T06 T06	11	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-22 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 259.3 · logP 3.66 · TPSA 19.1	59.6	0.71	0.0621	-1.1712	0	8.67	259.3	3.66	19.1	2.842	0.73	0.53	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash
T06 T06	12	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z89313660 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, 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 351.8 · logP 1.45 · TPSA 78.8	56.7	0.71	0.2232	-1.0503	1	19.54	351.8	1.45	78.8	2.783	0.73	0.44	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash
T06 T06	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57052872 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.8 · logP 4.09 · TPSA 43.1	58.4	0.63	1.0840	-1.2155	0	6.51	291.8	4.09	43.1	2.105	0.76	0.50	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T06 T06	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30820200 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 3.11 · TPSA 57.8	56.0	0.75	-0.4062	-1.1892	2	8.07	271.3	3.11	57.8	2.007	0.73	0.41	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes
T06 T06	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0353 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.2 · logP 3.05 · TPSA 72.2	52.7	0.72	-0.0771	-1.1344	1	11.10	331.2	3.05	72.2	1.929	0.59	0.41	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein contact clash
T06 T06	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_121 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 24.8 and strain ΔE = 24.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 3.19 · TPSA 94.9	44.0	0.55	1.2694	-0.9543	7	24.81	388.5	3.19	94.9	3.066	0.58	0.49	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 24.8
T06 T06	17	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45690049 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; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.3 · logP 2.50 · TPSA 74.8	61.2	0.72	0.0578	-1.1764	0	16.42	291.3	2.50	74.8	2.276	0.73	0.65	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes
T06 T06	18	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; 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 255.3 · logP -0.33 · TPSA 132.1	57.5	0.67	1.9021	-1.4460	0	13.42	255.3	-0.33	132.1	4.128	0.66	0.70	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T06 T06	19	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-10 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; 4 protein contact 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 250.7 · logP 1.35 · TPSA 69.5	62.3	0.76	0.0644	-1.3311	0	20.44	250.7	1.35	69.5	4.244	0.76	0.83	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 20.4
T06 T06	20	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC345 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.2 · logP -0.19 · TPSA 107.0	55.4	0.58	2.2082	-1.4215	1	8.29	222.2	-0.19	107.0	3.167	0.73	0.71	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; 2 cofactor-context clashes
T06 T06	21	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_72 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 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 385.7 · logP 2.40 · TPSA 46.4	54.1	0.72	0.0039	-1.0974	1	15.53	385.7	2.40	46.4	4.217	0.65	0.50	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T06 T06	22	3 Front 3	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; 1 protein clash and geometry warning. 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	55.8	0.59	1.4758	-1.1894	0	14.50	273.7	3.53	60.9	2.073	0.73	0.49	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T06 T06	23	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56773006 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 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 258.7 · logP 2.74 · TPSA 45.1	56.2	0.68	1.2551	-1.3877	1	14.27	258.7	2.74	45.1	2.936	0.73	0.53	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 severe cofactor-context clash
T06 T06	24	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20229393 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.5 · logP 4.65 · TPSA 64.7	53.9	0.70	-0.1878	-1.0159	1	8.89	354.5	4.65	64.7	2.369	0.54	0.50	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes
T06 T06	25	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-12 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; 6 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.2 · logP 2.00 · TPSA 69.5	60.4	0.71	0.9350	-1.3891	0	18.58	285.2	2.00	69.5	4.286	0.76	0.76	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T06 T06	26	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31223999 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.5 · logP 5.03 · TPSA 37.8	53.9	0.74	-0.2689	-1.1040	1	12.75	329.5	5.03	37.8	2.325	0.50	0.47	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes
T06 T06	27	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	51.6	0.43	3.2400	-1.1849	0	10.73	271.3	2.23	72.7	2.818	0.73	0.58	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T06 T06	28	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26426477 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 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 377.3 · logP 3.66 · TPSA 49.4	51.0	0.64	0.1113	-0.9308	2	10.09	377.3	3.66	49.4	2.368	0.65	0.40	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash
T06 T06	29	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44307761 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 8 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.4 · logP 4.25 · TPSA 43.6	48.3	0.48	1.5906	-0.8643	1	4.73	370.4	4.25	43.6	2.148	0.54	0.53	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes
T06 T06	30	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31121995 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.56 · TPSA 56.3	50.6	0.64	0.4585	-1.0408	2	10.18	327.4	3.56	56.3	2.856	0.62	0.47	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes
T06 T06	31	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20229397 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 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 360.5 · logP 2.70 · TPSA 76.9	49.0	0.66	0.0840	-0.9940	3	9.12	360.5	2.70	76.9	2.573	0.58	0.47	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes
T06 T06	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_901 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein contact clash, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 0.52 · TPSA 87.3	44.8	0.73	-0.3405	-1.0861	5	19.00	321.4	0.52	87.3	2.540	0.67	0.40	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 1 protein contact clash
T06 T06	33	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z87001357 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; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 251.7 · logP 1.53 · TPSA 80.0	59.1	0.65	1.5861	-1.3827	1	20.79	251.7	1.53	80.0	2.566	0.73	0.83	0.79	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 20.8
T06 T06	34	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_18 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein 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	57.2	0.57	1.6945	-1.2154	0	9.47	270.2	2.58	90.9	2.297	0.70	0.71	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T06 T06	35	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0309 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.1 · logP 3.61 · TPSA 58.2	56.4	0.65	0.6681	-1.1437	0	13.46	418.1	3.61	58.2	3.277	0.65	0.60	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T06 T06	36	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_13 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.3 · logP -0.51 · TPSA 105.9	59.3	0.72	0.1219	-1.2703	0	23.92	250.3	-0.51	105.9	4.028	0.73	0.74	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 23.9
T06 T06	37	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19768756 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; 9 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 1.52 · TPSA 72.5	55.1	0.74	0.2410	-1.2744	2	11.46	319.4	1.52	72.5	2.452	0.76	0.44	0.93	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T06 T06	38	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395443 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 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	56.2	0.69	-0.0921	-1.1335	1	7.86	265.3	2.54	57.8	1.837	0.73	0.44	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein contact clash
T06 T06	39	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1497 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 39.6, geometry warning, and strain ΔE = 39.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 245.3 · logP 0.46 · TPSA 74.6	53.3	0.73	-0.2082	-1.3194	1	39.64	245.3	0.46	74.6	2.650	0.76	0.50	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 39.6
T06 T06	40	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z48960263 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 4.03 · TPSA 49.9	53.7	0.64	0.2046	-0.9870	0	10.77	321.4	4.03	49.9	2.866	0.62	0.41	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash
T06 T06	41	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-9 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; 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 244.3 · logP 1.31 · TPSA 69.5	60.3	0.71	0.8510	-1.3651	0	19.05	244.3	1.31	69.5	4.231	0.76	0.76	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T06 T06	42	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_118 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.8 · logP 1.11 · TPSA 109.5	52.8	0.59	0.8448	-0.9807	0	16.91	347.8	1.11	109.5	3.790	0.70	0.47	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes
T06 T06	43	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z363947306 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.8 · logP 4.22 · TPSA 59.2	50.8	0.67	-0.0781	-0.9679	1	10.79	353.8	4.22	59.2	2.569	0.43	0.50	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes
T06 T06	44	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0404 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 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 0.82 · TPSA 120.8	50.6	0.72	0.0043	-1.2000	4	17.71	298.3	0.82	120.8	2.451	0.66	0.59	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; 1 cofactor-context clash
T06 T06	45	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0823 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; 7 clashes; 4 protein contact clashes; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	60.8	0.71	0.3638	-1.2150	0	28.72	280.3	0.02	150.0	2.259	0.60	0.93	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 28.7
T06 T06	46	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3082 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 10 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.2 · logP 0.90 · TPSA 128.4	58.4	0.61	1.3800	-1.2290	0	20.80	273.2	0.90	128.4	2.292	0.70	0.79	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.8
T06 T06	47	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553843 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; 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 272.4 · logP 3.61 · TPSA 40.5	57.5	0.68	0.1455	-1.1384	1	16.22	272.4	3.61	40.5	3.585	0.76	0.72	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T06 T06	48	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56347248 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 28.5, geometry warning, and strain ΔE = 28.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.7 · logP -0.35 · TPSA 118.4	56.7	0.70	0.7163	-1.3505	0	28.54	297.7	-0.35	118.4	3.212	0.73	0.54	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 28.5
T06 T06	49	5 Front 5	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; 11 clashes; 1 protein clash; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	56.6	0.69	1.3888	-1.3229	2	24.57	296.4	1.83	100.3	2.834	0.70	0.83	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.6
T06 T06	50	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_223 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, 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 332.8 · logP 3.40 · TPSA 50.2	55.4	0.64	0.4173	-0.9937	0	18.49	332.8	3.40	50.2	2.157	0.65	0.44	0.93	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes
T06 T06	51	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956772 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; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 293.4 · logP 4.83 · TPSA 33.1	52.9	0.62	0.5502	-1.0782	2	13.05	293.4	4.83	33.1	2.271	0.73	0.55	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T06 T06	52	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC553 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; high strain Δ 32.0, geometry warning, and strain ΔE = 32.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.4 · logP 0.97 · TPSA 134.1	54.1	0.65	0.4380	-0.9525	0	31.98	353.4	0.97	134.1	3.480	0.63	0.58	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; high strain Δ 32.0
T06 T06	53	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26190985 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; 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 345.4 · logP 1.28 · TPSA 95.6	52.9	0.68	0.0942	-1.0081	2	22.81	345.4	1.28	95.6	2.502	0.73	0.43	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; moderate strain Δ 22.8
T06 T06	54	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_93 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 288.3 · logP -0.67 · TPSA 63.4	51.8	0.51	1.8982	-1.0732	0	18.43	288.3	-0.67	63.4	5.289	0.76	0.65	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T06 T06	55	5 Front 5	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 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	53.9	0.62	1.5959	-1.3423	1	11.55	240.3	2.50	58.3	1.956	0.73	0.42	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T06 T06	56	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_119 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.4 · logP 3.78 · TPSA 42.0	53.9	0.66	-0.1475	-1.0348	1	9.07	308.4	3.78	42.0	1.715	0.62	0.50	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes
T06 T06	57	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45800144 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; 5 protein contact clashes; moderate strain Δ 20.0, geometry warning, and strain ΔE = 20.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.4 · logP 3.18 · TPSA 38.2	51.7	0.63	0.8844	-1.0500	0	20.05	308.4	3.18	38.2	2.847	0.55	0.53	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 20.0
T06 T06	58	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z230832862 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; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.8 · logP 4.41 · TPSA 48.1	51.5	0.60	0.9251	-1.0563	1	10.91	325.8	4.41	48.1	2.005	0.62	0.41	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T06 T06	59	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2872 well-buried hydrophobics, clean safety 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; high strain Δ 35.3, geometry warning, and strain ΔE = 35.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.4 · logP 2.04 · TPSA 43.1	51.2	0.71	-0.1130	-1.0897	2	35.32	285.4	2.04	43.1	3.634	0.76	0.41	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; high strain Δ 35.3
T06 T06	60	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z95732305 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; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 3.33 · TPSA 54.3	50.0	0.58	0.6860	-0.8732	2	13.16	351.4	3.33	54.3	2.071	0.62	0.50	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes
T06 T06	61	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_112 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein contact 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 321.4 · logP 2.17 · TPSA 36.4	50.9	0.65	0.1966	-0.9828	1	18.51	321.4	2.17	36.4	3.720	0.62	0.44	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash
T06 T06	62	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25076860 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 5 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.8 · logP 0.38 · TPSA 115.6	48.2	0.72	0.1988	-1.2397	3	15.62	346.8	0.38	115.6	2.674	0.67	0.43	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; 1 cofactor-context clash
T06 T06	63	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC46 Hydrophobic burial looks adequate: 30% exposed (6/20 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 1 clash; 4 protein contact clashes; high strain Δ 44.2 and strain ΔE = 44.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 390.5 · logP 5.45 · TPSA 55.8	42.1	0.70	-0.1131	-1.0006	6	44.23	390.5	5.45	55.8	3.769	0.32	0.43	0.23	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 4 protein contact clashes; high strain Δ 44.2
T06 T06	64	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC427 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 clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 1.06 · TPSA 123.1	48.6	0.54	1.6196	-0.9749	2	15.15	367.4	1.06	123.1	3.539	0.66	0.58	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T06 T06	65	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3216 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 cofactor-context clash; 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 297.3 · logP 2.71 · TPSA 76.0	56.3	0.65	0.2600	-1.0947	0	24.25	297.3	2.71	76.0	2.237	0.70	0.60	0.45	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; moderate strain Δ 24.2
T06 T06	66	6 Front 6	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; 11 clashes; 5 protein contact clashes; 1 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 250.3 · logP 2.82 · TPSA 63.8	56.7	0.66	0.7835	-1.3046	1	22.81	250.3	2.82	63.8	1.735	0.73	0.74	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.8
T06 T06	67	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_150 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.8 · logP 3.78 · TPSA 58.6	54.4	0.64	0.3642	-1.0482	0	9.60	329.8	3.78	58.6	2.305	0.62	0.44	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes
T06 T06	68	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431036083 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; 8 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.1, geometry warning, and strain ΔE = 24.1 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	57.3	0.68	1.1132	-1.4027	1	24.08	285.8	2.90	65.1	2.941	0.73	0.85	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.1
T06 T06	69	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851526 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.8, geometry warning, and strain ΔE = 29.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 251.3 · logP 1.31 · TPSA 65.6	53.6	0.64	0.8032	-1.2573	0	29.81	251.3	1.31	65.6	4.388	0.73	0.65	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; 1 severe cofactor-context clash; moderate strain Δ 29.8
T06 T06	70	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1551900487 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; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 303.7 · logP -0.35 · TPSA 119.3	53.7	0.60	1.3655	-1.1768	1	26.26	303.7	-0.35	119.3	3.871	0.73	0.72	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 26.3
T06 T06	71	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0954 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; 4 protein contact clashes; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 0.48 · TPSA 135.2	53.5	0.64	0.3554	-1.0579	0	22.99	341.4	0.48	135.2	2.759	0.63	0.68	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 23.0
T06 T06	72	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_33 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 246.3 · logP 2.71 · TPSA 70.7	51.0	0.60	1.2951	-1.2619	2	13.86	246.3	2.71	70.7	2.884	0.76	0.51	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T06 T06	73	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_335 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 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 300.3 · logP 0.85 · TPSA 89.8	50.9	0.52	1.9064	-1.1186	0	26.62	300.3	0.85	89.8	2.174	0.73	0.43	0.80	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 26.6
T06 T06	74	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0542 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; 7 clashes; 4 protein contact clashes; moderate strain Δ 23.6, geometry warning, and strain ΔE = 23.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP -0.02 · TPSA 179.1	56.6	0.64	0.5264	-0.9928	0	23.56	337.4	-0.02	179.1	2.317	0.60	0.67	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 23.6
T06 T06	75	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956756 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; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 3.82 · TPSA 53.4	55.9	0.66	0.5478	-1.1638	2	17.12	263.3	3.82	53.4	2.238	0.73	0.72	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T06 T06	76	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30494261 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; 4 protein contact clashes; 2 cofactor-context clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 415.3 · logP 3.27 · TPSA 75.7	50.7	0.57	0.8969	-0.9033	1	15.91	415.3	3.27	75.7	1.941	0.62	0.41	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; 2 cofactor-context clashes
T06 T06	77	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0565 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; 7 clashes; 1 protein clash; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 0.15 · TPSA 144.2	52.8	0.66	1.1542	-1.3133	0	21.20	281.3	0.15	144.2	2.469	0.53	0.67	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 21.2
T06 T06	78	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_83 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 4 protein contact clashes; 1 severe 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 325.4 · logP 0.72 · TPSA 103.1	50.7	0.65	0.2496	-1.0644	1	20.67	325.4	0.72	103.1	3.918	0.66	0.49	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.7
T06 T06	79	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24541677 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein contact clash; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.4 · logP 2.35 · TPSA 102.1	50.1	0.67	-0.2351	-0.8939	2	25.24	385.4	2.35	102.1	2.197	0.58	0.47	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; moderate strain Δ 25.2
T06 T06	80	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_273 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 clash; 2 cofactor-context clashes; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.7 · logP 3.24 · TPSA 63.8	51.1	0.57	1.6711	-1.2180	0	22.64	270.7	3.24	63.8	1.925	0.67	0.47	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; 2 cofactor-context clashes; moderate strain Δ 22.6
T06 T06	81	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_205 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 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 356.8 · logP 3.92 · TPSA 67.8	50.9	0.61	0.7518	-0.9793	2	15.41	356.8	3.92	67.8	2.061	0.62	0.53	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes
T06 T06	82	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_143 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact clashes; high strain Δ 36.5, geometry warning, and strain ΔE = 36.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP -0.56 · TPSA 88.8	49.8	0.65	0.2710	-1.0428	1	36.46	302.4	-0.56	88.8	4.002	0.73	0.38	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; high strain Δ 36.5
T06 T06	83	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z15685905 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 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 310.4 · logP 1.75 · TPSA 72.6	48.6	0.46	2.0667	-0.9936	1	17.50	310.4	1.75	72.6	1.897	0.76	0.37	0.93	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
T06 T06	84	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_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; 5 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.98 · TPSA 42.0	53.0	0.64	0.0232	-1.0247	1	9.90	332.4	3.98	42.0	2.047	0.62	0.50	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
T06 T06	85	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223039568 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 7 clashes; high strain Δ 35.4, geometry warning, and strain ΔE = 35.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.8 · logP 3.96 · TPSA 67.0	48.0	0.71	-0.2183	-1.0646	3	35.43	347.8	3.96	67.0	1.941	0.62	0.38	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; high strain Δ 35.4
T06 T06	86	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395442 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 2.85 · TPSA 65.1	52.0	0.54	1.4852	-1.1097	1	7.71	280.3	2.85	65.1	1.803	0.73	0.43	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T06 T06	87	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_21 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 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 353.5 · logP 3.06 · TPSA 72.7	49.0	0.66	-0.4618	-0.9578	2	18.16	353.5	3.06	72.7	2.269	0.62	0.40	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 cofactor-context clash
T06 T06	88	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395492 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash 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	51.2	0.58	1.1310	-1.1503	2	6.50	264.3	3.14	44.9	1.612	0.73	0.43	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T06 T06	89	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, 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 352.4 · logP 0.38 · TPSA 139.9	51.9	0.57	1.3810	-1.0186	1	11.91	352.4	0.38	139.9	3.526	0.63	0.65	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T06 T06	90	6 Front 6	Binding Medium Geometry Suspicious Data Complete Action Inspect	8RHT well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: Native reference ligand and geometry warning. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 244.3 · logP 1.64 · TPSA 65.7	34.9	0.00	-	-	0	-	244.3	1.64	65.7	3.527	0.76	1.00	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, Native reference ligand
T06 T06	91	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC352 Hydrophobic burial looks adequate: 27% exposed (6/22 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: 1 protein clash; high strain Δ 45.8 and strain ΔE = 45.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.6 · logP 6.23 · TPSA 55.8	40.5	0.65	0.4936	-0.9413	6	45.79	418.6	6.23	55.8	3.742	0.28	0.43	0.20	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein clash; high strain Δ 45.8
T06 T06	92	7 Front 7	Binding Medium Geometry Suspicious Data Complete Action Inspect	Z18484173 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 2 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5 and strain ΔE = 27.5 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 324.4 · logP 1.63 · TPSA 98.5	54.5	0.66	0.0316	-1.1166	4	27.48	324.4	1.63	98.5	2.313	0.70	0.50	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5
T06 T06	93	7 Front 7	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; 7 clashes; 1 protein clash; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 1.43 · TPSA 67.7	52.9	0.60	1.4456	-1.2548	1	23.78	240.3	1.43	67.7	3.602	0.73	0.64	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 23.8
T06 T06	94	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174708 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; 3 protein contact clashes, 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 352.4 · logP 3.62 · TPSA 66.5	52.2	0.56	0.7931	-0.9117	0	18.20	352.4	3.62	66.5	2.060	0.62	0.50	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T06 T06	95	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19081445 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; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 1.78 · TPSA 104.3	52.1	0.63	0.0744	-0.8347	2	27.04	409.5	1.78	104.3	2.417	0.66	0.60	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; moderate strain Δ 27.0
T06 T06	96	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_40 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 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 287.7 · logP 2.10 · TPSA 101.6	53.4	0.54	2.2415	-1.2356	0	25.09	287.7	2.10	101.6	2.452	0.63	0.85	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 25.1
T06 T06	97	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z226217786 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 4 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 379.4 · logP 1.01 · TPSA 100.2	50.3	0.53	1.4396	-0.8861	1	24.15	379.4	1.01	100.2	2.311	0.70	0.47	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 24.2
T06 T06	98	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56261632 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 10 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 388.3 · logP 3.01 · TPSA 101.3	50.8	0.52	1.3961	-0.9786	0	14.74	388.3	3.01	101.3	1.855	0.62	0.40	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; 1 severe cofactor-context clash
T06 T06	99	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z130192198 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 32.0, geometry warning, and strain ΔE = 32.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.4 · logP 1.63 · TPSA 51.5	49.8	0.54	0.7210	-0.9288	0	31.97	338.4	1.63	51.5	3.192	0.73	0.47	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 32.0
T06 T06	100	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_124 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 255.3 · logP 1.17 · TPSA 58.1	50.5	0.64	0.7264	-1.2455	2	26.04	255.3	1.17	58.1	4.429	0.73	0.71	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 26.0
T06 T06	101	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_158 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 2.45 · TPSA 65.5	50.1	0.60	0.2373	-0.8895	1	21.38	351.4	2.45	65.5	3.936	0.62	0.60	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; moderate strain Δ 21.4
T06 T06	102	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0411 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.81 · TPSA 147.1	52.9	0.62	1.3816	-1.2304	0	20.78	313.4	0.81	147.1	2.745	0.53	0.73	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.8
T06 T06	103	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0927 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 30.9, geometry warning, and strain ΔE = 30.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 0.46 · TPSA 144.0	51.9	0.64	1.2931	-1.2063	0	30.92	327.4	0.46	144.0	2.635	0.53	0.68	0.36	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 cofactor-context clash; high strain Δ 30.9
T06 T06	104	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_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; 15 clashes; 2 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.04 · TPSA 46.1	49.3	0.58	0.9428	-0.9986	1	20.09	332.4	3.04	46.1	3.155	0.62	0.47	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 20.1
T06 T06	105	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_87 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 7 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 319.4 · logP 2.54 · TPSA 83.6	50.4	0.61	0.1451	-0.9724	0	14.46	319.4	2.54	83.6	2.598	0.58	0.37	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T06 T06	106	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2019_5 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; 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 373.2 · logP 3.67 · TPSA 54.1	49.7	0.66	0.2314	-1.0774	2	20.28	373.2	3.67	54.1	2.032	0.62	0.43	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 20.3
T06 T06	107	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z415676706 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; 4 protein contact clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.3 · logP 3.67 · TPSA 52.7	49.8	0.53	1.1727	-0.9105	1	18.78	378.3	3.67	52.7	1.886	0.65	0.44	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes
T06 T06	108	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1174043708 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.2 · logP 3.50 · TPSA 46.9	48.4	0.63	0.3090	-1.0789	2	16.23	338.2	3.50	46.9	3.368	0.65	0.44	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T06 T06	109	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275025776 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 24.7, 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 338.4 · logP 4.36 · TPSA 51.2	49.7	0.63	0.3306	-0.9876	2	24.69	338.4	4.36	51.2	1.935	0.62	0.46	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 24.7
T06 T06	110	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1022 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein contact clash; 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 307.4 · logP 2.55 · TPSA 67.2	51.4	0.58	0.7770	-1.0215	0	24.23	307.4	2.55	67.2	2.001	0.62	0.44	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein contact clash; moderate strain Δ 24.2
T06 T06	111	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19650505 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; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.02 · TPSA 76.2	50.7	0.67	-0.0994	-0.9832	2	31.51	327.4	3.02	76.2	2.042	0.58	0.57	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; high strain Δ 31.5
T06 T06	112	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_127 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.5 · logP 4.11 · TPSA 74.8	47.9	0.63	0.2026	-0.9439	2	14.21	355.5	4.11	74.8	2.268	0.43	0.55	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash
T06 T06	113	7 Front 7	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: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 1.84 · TPSA 109.6	54.4	0.53	1.7907	-0.9921	1	24.81	326.4	1.84	109.6	2.866	0.70	0.85	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.8
T06 T06	114	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_22 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; 5 protein contact clashes; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.3 · logP 1.21 · TPSA 131.1	51.5	0.62	0.8761	-1.1447	1	23.47	327.3	1.21	131.1	2.527	0.57	0.83	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 23.5
T06 T06	115	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_160 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.6 · logP 1.91 · TPSA 53.9	47.0	0.57	0.9684	-0.9631	3	16.14	388.6	1.91	53.9	3.055	0.73	0.43	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T06 T06	116	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31122017 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; 1 protein contact clash; 2 cofactor-context clashes; moderate strain Δ 28.3, geometry warning, and strain ΔE = 28.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.4 · logP 2.94 · TPSA 56.3	51.9	0.62	0.4072	-1.0857	1	28.28	299.4	2.94	56.3	2.837	0.73	0.56	0.81	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; moderate strain Δ 28.3
T06 T06	117	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29884022 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 3.24 · TPSA 60.7	47.8	0.57	0.6020	-0.9096	2	15.29	337.4	3.24	60.7	2.718	0.62	0.47	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T06 T06	118	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0408 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 60.3, geometry warning, and strain ΔE = 60.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.03 · TPSA 161.4	50.1	0.61	0.6337	-1.0364	0	60.27	344.4	1.03	161.4	3.217	0.60	0.66	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 60.3
T06 T06	119	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_68 clean safety profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 4.20 · TPSA 68.2	44.7	0.60	0.4456	-0.9456	5	27.69	344.4	4.20	68.2	3.409	0.76	0.58	0.87	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 27.7
T06 T06	120	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19651249 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 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 370.5 · logP 4.40 · TPSA 57.3	47.3	0.63	0.0119	-0.9350	3	17.68	370.5	4.40	57.3	2.841	0.54	0.60	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes
T06 T06	121	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Schistosoma_101 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; 5 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 435.3 · logP 4.72 · TPSA 120.6	44.3	0.54	0.9850	-0.8963	2	11.60	435.3	4.72	120.6	2.702	0.33	0.62	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; 1 cofactor-context clash
T06 T06	122	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26476515 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; 4 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.9 · logP 2.92 · TPSA 75.7	47.2	0.52	1.1224	-0.8701	2	12.33	394.9	2.92	75.7	1.887	0.62	0.41	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; 1 cofactor-context clash
T06 T06	123	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_466 Hydrophobic burial looks adequate: 25% exposed (5/20 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 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 319.4 · logP 2.43 · TPSA 46.0	42.1	0.58	0.6976	-0.9763	5	9.34	319.4	2.43	46.0	4.228	0.62	0.57	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes
T06 T06	124	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1304 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, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.8 · logP 3.20 · TPSA 67.2	50.3	0.52	1.8041	-0.9885	1	18.63	341.8	3.20	67.2	2.069	0.62	0.53	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T06 T06	125	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3616 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 42.6, geometry warning, and strain ΔE = 42.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 259.3 · logP 0.13 · TPSA 74.6	48.1	0.59	1.2401	-1.2059	2	42.58	259.3	0.13	74.6	2.643	0.76	0.50	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 42.6
T06 T06	126	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956743 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 277.3 · logP 4.12 · TPSA 42.4	45.9	0.49	1.8583	-1.0867	2	12.94	277.3	4.12	42.4	2.124	0.73	0.34	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T06 T06	127	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2059 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; 7 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 354.4 · logP 2.54 · TPSA 96.9	51.4	0.60	0.1613	-0.8863	2	16.95	354.4	2.54	96.9	2.900	0.62	0.73	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein contact clash
T06 T06	128	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0772 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; 7 clashes; 8 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 280.3 · logP -0.55 · TPSA 153.2	51.9	0.62	0.9632	-1.2573	0	23.65	280.3	-0.55	153.2	3.061	0.53	0.87	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 23.7
T06 T06	129	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_138 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; 2 protein contact clashes; moderate strain Δ 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.5 · logP 3.22 · TPSA 36.4	50.0	0.59	0.6418	-0.9244	2	20.96	335.5	3.22	36.4	2.234	0.65	0.53	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 21.0
T06 T06	130	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: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP -0.26 · TPSA 144.0	55.3	0.55	1.6774	-1.1929	0	21.95	281.3	-0.26	144.0	2.358	0.60	0.87	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.0
T06 T06	131	8 Front 8	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; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.2 · logP 3.13 · TPSA 91.1	53.4	0.55	2.5182	-1.3057	1	14.60	335.2	3.13	91.1	3.167	0.58	0.93	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T06 T06	132	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45637583 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 3.49 · TPSA 66.4	51.2	0.57	0.6831	-1.0745	1	21.34	305.4	3.49	66.4	1.828	0.65	0.66	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.3
T06 T06	133	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1352 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; 4 protein contact clashes; moderate strain Δ 27.4, geometry warning, and strain ΔE = 27.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 1.95 · TPSA 112.5	49.7	0.59	0.7369	-0.9929	2	27.38	351.4	1.95	112.5	3.327	0.70	0.66	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 27.4
T06 T06	134	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1319 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; moderate strain Δ 23.6, geometry warning, and strain ΔE = 23.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 2.46 · TPSA 71.0	50.6	0.58	0.2409	-0.9140	1	23.63	337.4	2.46	71.0	2.818	0.62	0.63	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; moderate strain Δ 23.6
T06 T06	135	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1159 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 9 protein contact clashes; 2 cofactor-context clashes; high strain Δ 32.5, geometry warning, and strain ΔE = 32.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.4 · logP 1.98 · TPSA 71.5	48.5	0.56	1.3450	-1.1463	1	32.53	279.4	1.98	71.5	3.074	0.67	0.70	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; 2 cofactor-context clashes; high strain Δ 32.5
T06 T06	136	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z286182030 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; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 35.1, geometry warning, and strain ΔE = 35.1 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	49.3	0.61	0.8582	-1.1056	1	35.13	439.7	2.69	106.3	2.129	0.62	0.47	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 35.1
T06 T06	137	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_43 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; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.5 · logP 3.93 · TPSA 56.9	48.6	0.43	2.4527	-0.8866	1	25.41	376.5	3.93	56.9	2.052	0.62	0.68	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.4
T06 T06	138	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_23 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; 11 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 276.4 · logP 3.02 · TPSA 59.2	49.6	0.53	1.5701	-1.1360	2	17.15	276.4	3.02	59.2	2.641	0.73	0.64	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes; 1 severe cofactor-context clash
T06 T06	139	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_116 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; 1 protein clash; 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 418.3 · logP 2.94 · TPSA 99.2	47.5	0.42	2.5174	-0.9291	0	20.29	418.3	2.94	99.2	2.795	0.58	0.57	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.3
T06 T06	140	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19456393 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; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 4.13 · TPSA 79.0	47.9	0.59	0.2819	-0.8567	0	26.42	427.5	4.13	79.0	3.209	0.36	0.62	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 26.4
T06 T06	141	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56835260 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; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.5 · logP 3.97 · TPSA 55.4	48.2	0.60	0.2361	-0.9195	2	20.14	359.5	3.97	55.4	2.845	0.65	0.44	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein contact clash; moderate strain Δ 20.1
T06 T06	142	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1043 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.4, geometry warning, and strain ΔE = 43.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 284.3 · logP 0.03 · TPSA 108.0	47.7	0.53	1.6990	-1.1282	1	43.37	284.3	0.03	108.0	3.249	0.70	0.59	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.4
T06 T06	143	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57180144 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.8 · logP 2.99 · TPSA 97.8	46.5	0.45	2.6047	-1.0494	1	17.34	318.8	2.99	97.8	2.901	0.55	0.58	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash
T06 T06	144	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_179 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; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 38.7, geometry warning, and strain ΔE = 38.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 2.96 · TPSA 110.0	47.7	0.57	1.1456	-1.0892	0	38.72	351.4	2.96	110.0	3.231	0.55	0.56	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 38.7
T06 T06	145	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29243579 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; 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 365.3 · logP 3.94 · TPSA 49.4	47.5	0.59	0.7118	-0.9580	3	24.25	365.3	3.94	49.4	1.870	0.65	0.49	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 24.2
T06 T06	146	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0406 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; 7 clashes; 1 protein clash; moderate strain Δ 29.3, geometry warning, and strain ΔE = 29.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 0.46 · TPSA 144.0	51.2	0.58	1.2800	-1.0799	0	29.27	327.4	0.46	144.0	2.569	0.53	0.72	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.3
T06 T06	147	8 Front 8	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: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	51.8	0.49	2.9118	-1.2300	2	19.63	296.4	1.83	100.3	2.873	0.70	0.93	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T06 T06	148	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_119 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 2.11 · TPSA 65.5	46.2	0.53	0.6710	-0.9422	1	17.03	343.5	2.11	65.5	3.696	0.62	0.46	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T06 T06	149	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28270217 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, 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 376.9 · logP 3.88 · TPSA 43.8	48.1	0.40	2.5383	-0.9335	1	18.01	376.9	3.88	43.8	1.993	0.65	0.65	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T06 T06	150	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z95717428 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein contact clash; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 3.46 · TPSA 63.1	47.4	0.63	0.3179	-0.9381	3	25.44	347.4	3.46	63.1	1.995	0.62	0.46	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; moderate strain Δ 25.4
T06 T06	151	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_37 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.9 · logP 3.65 · TPSA 33.9	48.5	0.51	1.3895	-0.9386	0	31.52	380.9	3.65	33.9	3.546	0.62	0.58	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 31.5
T06 T06	152	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_89 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 44.5, geometry warning, and strain ΔE = 44.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.9 · logP 1.54 · TPSA 77.7	45.1	0.41	2.0201	-0.7267	1	44.46	441.9	1.54	77.7	3.262	0.70	0.60	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 44.5
T06 T06	153	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0937 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 30.4, geometry warning, and strain ΔE = 30.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 1.17 · TPSA 133.2	47.9	0.42	3.0226	-1.0681	0	30.38	341.4	1.17	133.2	2.570	0.63	0.71	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 30.4
T06 T06	154	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29084306 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; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.4 · logP 2.51 · TPSA 88.0	48.8	0.51	1.3189	-1.0866	1	21.35	299.4	2.51	88.0	2.111	0.70	0.56	0.69	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; moderate strain Δ 21.3
T06 T06	155	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_106 Hydrophobic burial looks adequate: 19% exposed (3/16 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 42.0, geometry warning, and strain ΔE = 42.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 1.00 · TPSA 114.1	43.8	0.59	0.5935	-1.0127	3	42.04	328.4	1.00	114.1	4.041	0.73	0.49	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 42.0
T06 T06	156	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56765438 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 3.45 · TPSA 87.6	43.9	0.37	3.2726	-1.0140	1	15.07	324.3	3.45	87.6	2.842	0.58	0.51	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T06 T06	157	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0409 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 clashes; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.40 · TPSA 146.9	50.6	0.55	1.8546	-1.1627	0	22.55	313.4	0.40	146.9	2.609	0.53	0.72	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.6
T06 T06	158	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57300837 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; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.9 · logP 4.27 · TPSA 66.5	49.2	0.57	0.8412	-0.9309	0	17.34	386.9	4.27	66.5	2.166	0.43	0.50	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T06 T06	159	8 Front 8	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; 15 clashes; 2 protein clashes 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	41.7	0.33	4.1749	-0.9582	3	18.00	400.5	2.26	125.2	3.190	0.52	0.85	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T06 T06	160	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57369985 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.4 · logP 3.93 · TPSA 28.3	41.9	0.54	0.8791	-1.0503	4	19.92	295.4	3.93	28.3	2.940	0.73	0.44	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T06 T06	161	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z363947412 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; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.8 · logP 4.53 · TPSA 59.2	47.9	0.59	0.4707	-0.9171	1	17.14	367.8	4.53	59.2	2.677	0.43	0.53	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T06 T06	162	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19455379 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.88 · TPSA 124.3	40.1	0.49	1.8394	-1.0123	6	15.99	344.4	1.88	124.3	2.724	0.70	0.60	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T06 T06	163	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_129 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 465.5 · logP 1.06 · TPSA 154.7	32.1	0.15	5.5247	-0.7923	5	20.30	465.5	1.06	154.7	3.257	0.56	0.75	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 20.3
T06 T06	164	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_22 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 27.5, geometry warning, and strain ΔE = 27.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.60 · TPSA 126.5	51.8	0.59	1.4228	-1.0113	2	27.48	418.5	1.60	126.5	3.557	0.63	0.90	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 27.5
T06 T06	165	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25831027 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 50.3, geometry warning, and strain ΔE = 50.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 1.97 · TPSA 133.5	48.9	0.50	1.0300	-0.8422	1	50.34	374.4	1.97	133.5	2.692	0.70	0.74	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 50.3
T06 T06	166	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK179 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 35.2, geometry warning, and strain ΔE = 35.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 457.6 · logP 2.66 · TPSA 71.4	48.6	0.54	1.4293	-0.9171	1	35.16	457.6	2.66	71.4	3.926	0.55	0.80	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 35.2
T06 T06	167	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31001965 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; high strain Δ 48.5, geometry warning, and strain ΔE = 48.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 2.86 · TPSA 75.9	49.6	0.57	0.8067	-0.8580	1	48.55	369.4	2.86	75.9	2.426	0.62	0.61	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; high strain Δ 48.5
T06 T06	168	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-35 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 385.9 · logP 0.85 · TPSA 108.3	49.5	0.54	2.0280	-1.0690	2	34.57	385.9	0.85	108.3	2.936	0.70	0.73	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.6
T06 T06	169	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_124 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 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 393.9 · logP 2.26 · TPSA 113.8	47.6	0.45	1.5928	-0.8753	0	26.59	393.9	2.26	113.8	2.635	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; 1 protein clash; moderate strain Δ 26.6
T06 T06	170	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_438 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; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 31.3, geometry warning, and strain ΔE = 31.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.4 · logP 2.48 · TPSA 77.6	49.2	0.53	1.3103	-0.8261	1	31.35	388.4	2.48	77.6	2.555	0.58	0.60	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 31.3
T06 T06	171	9 Front 9	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; 7 clashes; 2 protein clashes; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP -0.56 · TPSA 151.3	50.0	0.53	2.1930	-1.2372	0	22.28	281.3	-0.56	151.3	3.283	0.53	0.82	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.3
T06 T06	172	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_30 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; 3 protein contact clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.4 · logP 3.04 · TPSA 37.5	49.6	0.60	0.6921	-1.0252	2	18.83	304.4	3.04	37.5	2.777	0.62	0.61	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T06 T06	173	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z169788636 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; 4 protein contact clashes, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.4 · logP 3.07 · TPSA 75.1	46.7	0.59	0.8256	-0.9883	2	18.60	333.4	3.07	75.1	2.695	0.58	0.41	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T06 T06	174	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27749720 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 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.9 · logP 3.83 · TPSA 66.5	48.2	0.57	0.4504	-0.8539	2	21.29	406.9	3.83	66.5	1.844	0.65	0.41	0.82	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 21.3
T06 T06	175	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30884280 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; 1 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 400.9 · logP 3.80 · TPSA 52.2	47.6	0.49	1.2548	-0.8411	2	18.03	400.9	3.80	52.2	2.181	0.62	0.61	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; 1 cofactor-context clash
T06 T06	176	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30258186 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; 5 protein contact clashes, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.6 · logP 4.14 · TPSA 66.5	46.5	0.55	0.9743	-0.8767	1	19.23	412.6	4.14	66.5	2.625	0.46	0.50	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T06 T06	177	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56940509 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 21.5, geometry warning, and strain ΔE = 21.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 4.87 · TPSA 75.3	48.5	0.52	1.4343	-0.9209	0	21.51	400.5	4.87	75.3	2.125	0.40	0.63	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 21.5
T06 T06	178	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57514785 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 41.8, geometry warning, and strain ΔE = 41.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.4 · logP 1.52 · TPSA 126.6	45.1	0.51	0.5136	-0.9356	1	41.83	363.4	1.52	126.6	2.548	0.66	0.55	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 41.8
T06 T06	179	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0403 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 55.3, geometry warning, and strain ΔE = 55.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.03 · TPSA 161.4	50.2	0.53	1.8450	-1.0395	0	55.27	344.4	1.03	161.4	3.205	0.60	0.77	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 55.3
T06 T06	180	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_25 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 21.5, geometry warning, and strain ΔE = 21.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.4 · logP 0.83 · TPSA 41.3	44.0	0.44	2.3951	-1.1316	2	21.53	276.4	0.83	41.3	5.068	0.73	0.68	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 21.5
T06 T06	181	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z85881721 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; 5 protein contact clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.8 · logP 3.25 · TPSA 82.2	47.3	0.60	0.7414	-1.0018	2	25.69	342.8	3.25	82.2	2.289	0.58	0.44	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 25.7
T06 T06	182	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_32 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; high strain Δ 36.2, geometry warning, and strain ΔE = 36.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 0.76 · TPSA 136.4	43.9	0.49	2.0678	-1.1129	1	36.24	315.3	0.76	136.4	3.508	0.66	0.42	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; high strain Δ 36.2
T06 T06	183	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK169 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; 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 412.5 · logP 1.25 · TPSA 112.2	44.8	0.50	1.8481	-0.9506	3	32.00	412.5	1.25	112.2	2.800	0.66	0.60	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.0
T06 T06	184	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0616 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 2 cofactor-context clashes; high strain Δ 49.0, geometry warning, and strain ΔE = 49.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.5 · logP 2.15 · TPSA 147.0	47.9	0.56	0.6979	-0.8378	0	48.99	423.5	2.15	147.0	2.658	0.45	0.67	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 2 cofactor-context clashes; high strain Δ 49.0
T06 T06	185	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0371 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP -0.68 · TPSA 170.0	50.9	0.53	2.0793	-1.1993	0	22.88	296.3	-0.68	170.0	2.520	0.53	0.82	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.9
T06 T06	186	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57008911 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. 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 314.3 · logP 1.19 · TPSA 98.7	46.1	0.57	0.6286	-1.0344	4	17.23	314.3	1.19	98.7	1.806	0.66	0.65	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T06 T06	187	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_137 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash, 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 374.4 · logP 1.99 · TPSA 102.3	42.5	0.42	2.2070	-0.9891	2	19.39	374.4	1.99	102.3	4.146	0.73	0.49	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T06 T06	188	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2249 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 2.68 · TPSA 71.2	47.7	0.58	0.5760	-0.9625	2	17.18	322.4	2.68	71.2	2.253	0.62	0.43	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T06 T06	189	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19160931 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; 2 cofactor-context clashes; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.5 · logP 2.60 · TPSA 124.5	43.0	0.43	3.2637	-1.0251	2	21.82	407.5	2.60	124.5	2.697	0.52	0.53	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 2 cofactor-context clashes; moderate strain Δ 21.8
T06 T06	190	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z136482696 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.2 · logP 2.48 · TPSA 68.3	45.4	0.62	0.5184	-1.0065	3	31.89	375.2	2.48	68.3	2.991	0.62	0.44	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 31.9
T06 T06	191	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_113 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; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 44.7, geometry warning, and strain ΔE = 44.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.3 · logP 2.19 · TPSA 126.0	46.8	0.56	1.1556	-1.0688	0	44.75	407.3	2.19	126.0	2.646	0.55	0.50	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 44.7
T06 T06	192	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_17 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; 1 protein clash; high strain Δ 42.1, geometry warning, and strain ΔE = 42.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.13 · TPSA 123.8	41.5	0.26	3.6320	-0.8330	0	42.12	400.5	1.13	123.8	3.166	0.63	0.64	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 42.1
T06 T06	193	9 Front 9	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; 13 clashes; 3 protein clashes; moderate strain Δ 27.2, geometry warning, and strain ΔE = 27.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 1.27 · TPSA 128.4	41.2	0.21	5.0858	-0.8808	2	27.18	393.5	1.27	128.4	3.267	0.66	0.79	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 27.2
T06 T06	194	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z815140380 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; 6 protein contact clashes; moderate strain Δ 21.7, geometry warning, and strain ΔE = 21.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.5 · logP 2.80 · TPSA 73.2	47.9	0.54	1.0485	-0.9465	2	21.69	359.5	2.80	73.2	2.194	0.62	0.58	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 21.7
T06 T06	195	10 Front 10	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; 13 clashes; 2 protein clashes; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 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	50.1	0.47	3.0609	-1.1347	1	31.76	360.8	2.50	109.6	3.099	0.58	0.93	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.8
T06 T06	196	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0716 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; 10 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 57.5, geometry warning, and strain ΔE = 57.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 0.24 · TPSA 164.3	49.0	0.51	1.6337	-1.1061	0	57.49	311.3	0.24	164.3	2.761	0.60	0.87	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 57.5
T06 T06	197	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25045815 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 contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.4 · logP 4.08 · TPSA 68.0	47.4	0.60	0.1167	-0.9467	2	17.50	339.4	4.08	68.0	2.089	0.62	0.41	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash
T06 T06	198	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0544 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP -0.39 · TPSA 176.0	50.8	0.53	2.1476	-1.2033	0	27.12	295.3	-0.39	176.0	2.424	0.53	0.85	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 27.1
T06 T06	199	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27652139 Hydrophobic burial looks adequate: 14% exposed (3/21 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.5 · logP 3.06 · TPSA 75.7	44.0	0.57	0.7273	-0.8601	3	23.50	398.5	3.06	75.7	4.096	0.58	0.55	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 23.5
T06 T06	200	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_16 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 31.1, geometry warning, and strain ΔE = 31.1 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	44.0	0.47	1.3571	-0.9060	2	31.13	344.4	1.35	117.3	3.991	0.70	0.61	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 31.1

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.