Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

Stran zdaj bere že shranjene rezultate iz baze, zato je odzivna. Rebuild v ozadju uporabi, ko želiš osvežiti Pareto-kompromisni izbor za trenutno filtriran nabor.

Type B ribose-5-phosphate isomerase (RpiB) · T12

Trypanosoma brucei brucei TREU927 PDB 6FXS

Why selected: Parasite RpiB differs from the human counterpart and is an attractive antiparasitic metabolism target.

Targets

each capped at 50 ligands

Best-pose candidates

1306

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 0

Proxy 0 · Missing 50

Metrics coverage

Done 0

Pending 0 · Failed 0 · Missing 50

Diversity shortlist

Novelty 0.45

High novelty 50 · Close analogs 0

T12

Native Front 1: 11

50 / 1306 shortlisted

Best: Z49718975 · score 62.3

Pareto layers observed: 13

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

Table view

Switch between a compact decision view, medicinal chemistry properties, and the full docking inspection layout.

Target	Rank	Pareto	Confidence	Ligand	Compromise	Docking	Final rank	Inter norm	n_exposed	Strain dE	MW	cLogP	TPSA	SA score	Safety	Native sim	QED	SASA source	Flags
T12 T12	1	1 Front 1 (non-dominated)	D Reject / artefact	Z49718975 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.7 · logP 1.99 · TPSA 90.6	62.3	0.85	3.1295	-1.5476	0	14.02	264.7	1.99	90.6	2.445	0.55	0.74	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 14.0
T12 T12	2	1 Front 1 (non-dominated)	D Reject / artefact	Z56831105 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.8 · logP 4.40 · TPSA 59.1	57.8	0.87	1.6694	-1.2690	2	15.29	330.8	4.40	59.1	2.683	0.44	0.65	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 15.3
T12 T12	3	1 Front 1 (non-dominated)	D Reject / artefact	Z53787229 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 4.33 · TPSA 61.5	56.9	0.74	2.4317	-1.0933	1	13.42	321.4	4.33	61.5	2.153	0.44	0.72	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T12 T12	4	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_93 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 287.3 · logP 0.75 · TPSA 62.2	55.3	0.72	2.4957	-1.0878	0	15.41	287.3	0.75	62.2	4.165	0.67	0.42	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 15.4
T12 T12	5	1 Front 1 (non-dominated)	D Reject / artefact	Z25403962 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 4.45 · TPSA 61.6	54.2	0.73	4.6400	-1.3339	6	6.31	324.4	4.45	61.6	2.028	0.37	0.85	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 13 protein contact clashes
T12 T12	6	1 Front 1 (non-dominated)	D Reject / artefact	Z25399134 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 3.20 · TPSA 70.7	52.8	0.74	3.0023	-1.1783	7	12.15	310.4	3.20	70.7	2.071	0.44	0.82	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 12.2
T12 T12	7	1 Front 1 (non-dominated)	D Reject / artefact	Z89541367 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.4 · logP 3.22 · TPSA 74.8	50.7	0.64	2.8117	-0.8763	4	11.93	361.4	3.22	74.8	2.697	0.44	0.72	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T12 T12	8	1 Front 1 (non-dominated)	D Reject / artefact	Z19048195 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.5 · logP 3.59 · TPSA 80.1	51.1	0.74	4.2573	-1.2627	8	17.39	360.5	3.59	80.1	2.176	0.41	0.77	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 13 protein contact clashes; moderate strain Δ 17.4
T12 T12	9	1 Front 1 (non-dominated)	D Reject / artefact	Z51712868 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.4 · logP 3.88 · TPSA 81.2	48.3	0.59	5.0209	-1.0567	3	13.63	345.4	3.88	81.2	2.525	0.41	0.57	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 13.6
T12 T12	10	1 Front 1 (non-dominated)	C Suspicious	6FXS well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 258.1 · logP -2.39 · TPSA 164.1	46.7	0.00	-	-	0	-	258.1	-2.39	164.1	4.789	0.49	1.00	0.29	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Native reference ligand
T12 T12	11	1 Front 1 (non-dominated)	D Reject / artefact	Z56908735 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 432.0 · logP 5.94 · TPSA 72.5	45.2	0.62	4.3822	-0.9771	0	12.59	432.0	5.94	72.5	2.392	0.03	0.57	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 11 protein contact clashes; moderate strain Δ 12.6
T12 T12	12	2 Front 2	D Reject / artefact	Z56802793 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 294.4 · logP 3.38 · TPSA 46.5	60.7	0.81	1.8078	-1.2927	0	14.31	294.4	3.38	46.5	2.495	0.55	0.76	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 14.3
T12 T12	13	2 Front 2	D Reject / artefact	Z56851176 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 382.5 · logP 2.28 · TPSA 80.2	54.8	0.72	3.1504	-1.1130	1	15.80	382.5	2.28	80.2	2.404	0.44	0.65	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 15.8
T12 T12	14	2 Front 2	D Reject / artefact	KB_Leish_47 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.8 · logP 3.36 · TPSA 87.6	47.9	0.65	4.2980	-1.0966	8	11.11	337.8	3.36	87.6	2.664	0.41	0.78	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 11 protein contact clashes
T12 T12	15	3 Front 3	D Reject / artefact	Z49719002 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.7 · logP 1.69 · TPSA 110.9	59.5	0.76	3.5497	-1.4285	0	13.90	280.7	1.69	110.9	2.708	0.55	0.82	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 13.9
T12 T12	16	3 Front 3	D Reject / artefact	Z19657014 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 2.83 · TPSA 85.6	52.8	0.68	3.7203	-1.1754	1	16.04	360.8	2.83	85.6	2.562	0.41	0.72	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 16.0
T12 T12	17	3 Front 3	D Reject / artefact	Z169788636 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.4 · logP 2.66 · TPSA 74.8	53.1	0.66	2.9230	-0.9633	1	14.34	333.4	2.66	74.8	2.567	0.44	0.67	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 14.3
T12 T12	18	3 Front 3	D Reject / artefact	Z45290023 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 359.5 · logP 3.03 · TPSA 74.1	52.6	0.72	4.0876	-1.2570	4	23.68	359.5	3.03	74.1	2.196	0.47	0.73	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 23.7
T12 T12	19	3 Front 3	D Reject / artefact	Z49891479 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.4 · logP 3.34 · TPSA 79.6	51.1	0.58	4.2186	-0.9909	0	20.33	340.4	3.34	79.6	2.479	0.41	0.73	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 20.3
T12 T12	20	3 Front 3	D Reject / artefact	Z45872774 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 399.9 · logP 2.31 · TPSA 65.8	45.8	0.68	3.2473	-1.0599	6	19.12	399.9	2.31	65.8	2.148	0.41	0.62	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 19.1
T12 T12	21	3 Front 3	D Reject / artefact	KB_Leish_49 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 317.4 · logP 2.91 · TPSA 87.6	48.2	0.64	4.4013	-1.1182	8	10.53	317.4	2.91	87.6	2.533	0.41	0.82	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes
T12 T12	22	4 Front 4	D Reject / artefact	Z1532718971 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 357.2 · logP 2.33 · TPSA 68.3	53.7	0.66	4.3375	-1.2599	1	24.99	357.2	2.33	68.3	2.010	0.47	0.75	0.89	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.0
T12 T12	23	4 Front 4	D Reject / artefact	OHD_TC1_122 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.3 · logP 1.43 · TPSA 67.7	53.6	0.75	3.3543	-1.4479	1	30.66	240.3	1.43	67.7	3.602	0.61	0.68	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 30.7
T12 T12	24	4 Front 4	D Reject / artefact	Z46095617 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 286.3 · logP 2.45 · TPSA 93.3	52.2	0.61	3.8862	-1.1223	0	17.06	286.3	2.45	93.3	2.291	0.55	0.61	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 17.1
T12 T12	25	4 Front 4	D Reject / artefact	Z56911531 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.4 · logP 2.81 · TPSA 90.3	49.7	0.66	3.5280	-1.0358	1	22.48	347.4	2.81	90.3	2.994	0.41	0.51	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 22.5
T12 T12	26	4 Front 4	D Reject / artefact	KB_chagas_219 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.4 · logP 2.59 · TPSA 63.3	45.6	0.51	5.6424	-0.9682	0	27.04	401.4	2.59	63.3	4.349	0.33	0.77	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 27.0
T12 T12	27	4 Front 4	D Reject / artefact	Z46033750 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.4 · logP 3.94 · TPSA 76.0	42.6	0.61	2.6892	-0.7964	13	19.18	352.4	3.94	76.0	2.395	0.55	0.68	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 19.2
T12 T12	28	4 Front 4	D Reject / artefact	Z49894309 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 354.4 · logP 3.73 · TPSA 79.6	49.2	0.51	5.1055	-0.9897	0	25.62	354.4	3.73	79.6	2.506	0.41	0.81	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 25.6
T12 T12	29	4 Front 4	D Reject / artefact	KB_chagas_214 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.4 · logP 2.98 · TPSA 80.0	40.6	0.42	5.3409	-0.7404	2	16.90	414.4	2.98	80.0	3.544	0.26	0.63	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 16.9
T12 T12	30	4 Front 4	D Reject / artefact	Z27116094 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 482.6 · logP 3.01 · TPSA 99.7	34.2	0.46	4.9060	-0.6697	10	23.03	482.6	3.01	99.7	3.046	0.26	0.56	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 23.0
T12 T12	31	5 Front 5	D Reject / artefact	Z184977544 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.4 · logP 1.73 · TPSA 104.2	53.8	0.60	4.6803	-1.1056	1	18.43	339.4	1.73	104.2	2.099	0.55	0.75	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 18.4
T12 T12	32	5 Front 5	D Reject / artefact	NMT-TY0563 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.4 · logP 0.77 · TPSA 149.9	49.2	0.61	3.5283	-1.0103	2	31.25	355.4	0.77	149.9	2.478	0.51	0.63	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 31.3
T12 T12	33	5 Front 5	D Reject / artefact	TC107 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.5 · logP 3.81 · TPSA 47.3	48.0	0.63	2.2522	-0.7800	4	20.08	352.5	3.81	47.3	3.949	0.59	0.51	0.91	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 20.1
T12 T12	34	5 Front 5	D Reject / artefact	Z45635483 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.5 · logP 2.43 · TPSA 106.3	48.5	0.61	4.5837	-1.1516	3	24.73	368.5	2.43	106.3	1.935	0.44	0.69	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 24.7
T12 T12	35	5 Front 5	D Reject / artefact	OHD_TbNat_137 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.4 · logP 1.99 · TPSA 102.3	44.6	0.53	3.2913	-0.7274	6	15.30	374.4	1.99	102.3	4.146	0.55	0.67	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T12 T12	36	5 Front 5	D Reject / artefact	Z27390254 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.3 · logP 2.55 · TPSA 99.6	44.0	0.64	3.4941	-1.0817	9	21.49	324.3	2.55	99.6	2.465	0.41	0.79	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 21.5
T12 T12	37	5 Front 5	D Reject / artefact	Z44349751 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.8 · logP 2.53 · TPSA 113.0	45.2	0.65	5.2066	-1.3120	10	19.15	361.8	2.53	113.0	2.083	0.44	0.79	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 12 protein contact clashes; moderate strain Δ 19.2
T12 T12	38	5 Front 5	D Reject / artefact	KB_Leish_190 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.5 · logP 3.48 · TPSA 102.3	44.2	0.52	5.2040	-0.9456	3	18.98	426.5	3.48	102.3	2.611	0.37	0.58	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 19.0
T12 T12	39	5 Front 5	D Reject / artefact	Z56175984 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 410.3 · logP 5.20 · TPSA 71.2	42.0	0.58	4.5286	-1.0054	1	23.53	410.3	5.20	71.2	2.912	0.00	0.69	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 23.5
T12 T12	40	5 Front 5	D Reject / artefact	Z275025498 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.9 · logP 4.21 · TPSA 102.0	41.9	0.62	4.6289	-1.0479	7	21.67	429.9	4.21	102.0	2.785	0.19	0.74	0.28	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 21.7
T12 T12	41	5 Front 5	D Reject / artefact	Z56175908 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.8 · logP 5.09 · TPSA 71.2	41.4	0.52	5.6252	-1.0273	1	22.87	365.8	5.09	71.2	2.816	0.07	0.67	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 22.9
T12 T12	42	6 Front 6	D Reject / artefact	Z49597035 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 437.9 · logP 2.22 · TPSA 108.3	44.7	0.54	5.1767	-0.9046	5	30.94	437.9	2.22	108.3	2.302	0.41	0.64	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 30.9
T12 T12	43	6 Front 6	D Reject / artefact	Z56795021 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 332.4 · logP 3.83 · TPSA 84.1	49.4	0.59	4.5838	-1.0430	1	25.00	332.4	3.83	84.1	2.951	0.41	0.70	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 25.0
T12 T12	44	6 Front 6	D Reject / artefact	Z26394837 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.4 · logP 2.08 · TPSA 94.3	42.8	0.61	3.7474	-0.9786	9	26.68	368.4	2.08	94.3	2.736	0.44	0.72	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 26.7
T12 T12	45	6 Front 6	D Reject / artefact	Z1521553597 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 427.5 · logP 1.66 · TPSA 85.6	42.1	0.39	6.6163	-0.8493	1	20.85	427.5	1.66	85.6	4.280	0.58	0.43	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 20.8
T12 T12	46	7 Front 7	D Reject / artefact	TC233 well-buried hydrophobics, native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 456.6 · logP -0.68 · TPSA 80.4	51.6	0.46	5.8326	-0.8508	1	27.43	456.6	-0.68	80.4	4.488	0.84	0.71	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 27.4
T12 T12	47	7 Front 7	D Reject / artefact	MK65 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.5 · logP 4.01 · TPSA 79.4	46.7	0.59	4.4010	-1.1128	7	20.46	338.5	4.01	79.4	3.189	0.52	0.86	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 13 protein contact clashes; high strain Δ 20.5
T12 T12	48	7 Front 7	D Reject / artefact	KB_HAT_187 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.3 · logP 3.34 · TPSA 77.3	47.1	0.55	5.9899	-1.1637	1	22.61	426.3	3.34	77.3	3.261	0.37	0.73	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 15 protein contact clashes; high strain Δ 22.6
T12 T12	49	7 Front 7	D Reject / artefact	MK214 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 3.80 · TPSA 100.6	45.5	0.53	4.5284	-0.9062	4	17.72	409.5	3.80	100.6	3.606	0.49	0.71	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 17.7
T12 T12	50	7 Front 7	D Reject / artefact	Z49605060 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 389.4 · logP 2.22 · TPSA 122.8	47.5	0.58	4.2067	-0.9819	4	20.37	389.4	2.22	122.8	2.522	0.41	0.80	0.31	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 20.4

How to build the score

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 / EcoTox 18% · ADMET plus ecotox, reweighted toward cleaner liabilities

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: first we build Pareto fronts from docking, burial, strain, safety/ecotox, synthesizability, and native-like interactions. Front 1 contains non-dominated ligands, meaning no other ligand is better in all tracked objectives at once. Inside each front, ligands are ordered by a compromise score, which is a weighted desirability score with explicit penalties for PAINS, reactivity, toxicity alerts, geometry warnings, excluded poses, and artifact annotations. The top 50 per target are then taken front-by-front; if the cut falls inside one front, the compromise score decides the boundary.

Methodology

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. The new `SASA source` column tells you whether burial-sensitive surface metrics were computed from `FreeSASA` (`FreeSASA`), approximated only from the contact-based exposure proxy because no surface calculation was possible (`Proxy only`), or expected but still unavailable (`Not available`). Pareto ranking still uses the absolute `n_exposed` burial proxy everywhere, but `FreeSASA` gives extra physical context for how trustworthy the burial picture is.

3. Liability penalties. PAINS motifs, reactive groups, toxicity alerts, artifact annotations, geometry warnings, and excluded-pose flags do not automatically remove a ligand, but they reduce its compromise score and are exposed explicitly in the table.

4. Pareto ranking. A ligand is placed on Pareto front 1 when no other ligand for the same target is better across all tracked objectives at once. Lower front number means a more balanced profile, not just a stronger docking score.

5. Confidence / reliability. `A` means the ligand is internally consistent across docking, geometry, liabilities, and SASA availability. `B` means promising but still worth inspection. `C` flags provisional hits with clashes, moderate strain, or missing SASA. `D` is reserved for clear artefacts or chemically unreliable poses that should not be trusted without rescue evidence.

6. Compromise score. Inside each Pareto front we apply a weighted desirability score to prioritize practical ligands. The current formula is `100 x clamp(weighted positive score - liability penalty - missing-data penalty)`, where the weighted positive score uses docking `28%`, burial `18%`, strain `14%`, safety/ecotox `18%`, synthesis `10%`, and native similarity `12%` when a native reference exists.

7. Component details. The docking component itself is a weighted mix of `final_rank_score` `55%`, `score_inter_norm` `30%`, and raw docking `score` `15%`. Strain combines `strain_delta` `55%`, `score_intra_norm` `30%`, and geometry sanity `15%`. Liability penalties are then added for PAINS, reactivity, toxicity alerts, excluded poses, artifact flags, and failed geometry checks.

8. SA score / SA column. This column shows the raw synthesis-related metric stored for the ligand. When a direct SA score is available, it is preferred; otherwise a proxy fallback is used. The table shows that raw value for transparency, but ranking uses the normalized `synth_component`, so the compromise score always interprets a better synthesis profile as a higher contribution.

9. Final shortlist. The top 50 ligands per target are taken front-by-front. If the cutoff falls inside one front, the compromise score determines which ligands stay in the visible shortlist.

10. Diversity-aware selection. The visible top 50 is not a simple first-50 truncation. After Pareto and compromise scoring we run a novelty-aware selection step that favours ligands which add scaffold or fingerprint diversity, so near-duplicate analogs do not dominate the shortlist.

How to read the table. `Pareto` shows the non-dominated layer, `Compromise` is the within-front ordering score, `n_exposed` is an absolute burial proxy where lower is better, `Strain dE` captures conformational stress, and the colored dots provide a quick green/orange/red cue for each property.

How to use selections. You can mark compounds row-by-row, save them into `Current`, `Temp`, or global sets `A/B/C`, export them to `SDF`, `XLSX`, or `CSV`, and send the selected subset straight into downstream analysis pages for histograms, projections, and other exploratory views.