Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Trypanothione reductase (TryR / TR) · T19

Trypanosoma brucei PDB 2WOV

Why selected: Genetically and chemically validated antiparasitic target with multiple ligandable pockets beyond the canonical cofactor site.

Targets

each capped at 50 ligands

Best-pose candidates

1172

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

T19

Native Front 1: 4

50 / 1172 shortlisted

Best: OHD_Leishmania_93 · score 55.7

Pareto layers observed: 16

Target	Rank	Pareto	Ligand	Compromise	Docking	Final rank	Inter norm	n_exposed	Strain dE	MW	cLogP	TPSA	SA score	Safety	Native sim	QED	SASA source	Flags
T19 T19	1	1 Front 1 (non-dominated)	Z44312036 strong docking, well-buried hydrophobics, reasonable synthesis profile MW 252.3 · logP 3.95 · TPSA 49.8	55.7	0.84	1.3775	-1.3816	0	9.06	252.3	3.95	49.8	2.401	0.55	0.13	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T19 T19	2	1 Front 1 (non-dominated)	Z56843767 well-buried hydrophobics, reasonable synthesis profile MW 289.3 · logP 3.29 · TPSA 59.3	54.2	0.71	3.7495	-1.3758	0	11.32	289.3	3.29	59.3	2.261	0.55	0.27	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes
T19 T19	3	1 Front 1 (non-dominated)	OHD_Babesia_33 well-buried hydrophobics, reasonable synthesis profile MW 338.8 · logP 4.07 · TPSA 62.2	50.6	0.72	3.4307	-1.2775	2	6.13	338.8	4.07	62.2	2.359	0.44	0.25	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes
T19 T19	4	1 Front 1 (non-dominated)	Z56854609 well-buried hydrophobics, reasonable synthesis profile MW 360.8 · logP 5.64 · TPSA 49.8	43.8	0.67	3.5688	-1.1838	0	6.29	360.8	5.64	49.8	1.874	0.03	0.21	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes
T19 T19	5	2 Front 2	OHD_Leishmania_93 strong docking, well-buried hydrophobics MW 287.3 · logP 0.75 · TPSA 62.2	55.3	0.82	1.2375	-1.2714	0	16.25	287.3	0.75	62.2	4.165	0.67	0.22	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; moderate strain Δ 16.2
T19 T19	6	2 Front 2	ulfkktlib_307 strong docking, well-buried hydrophobics, reasonable synthesis profile MW 311.3 · logP 3.05 · TPSA 76.4	52.6	0.81	2.2848	-1.3490	1	10.86	311.3	3.05	76.4	2.339	0.44	0.22	0.92	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T19 T19	7	2 Front 2	Z49732247 well-buried hydrophobics, reasonable synthesis profile MW 311.3 · logP 1.70 · TPSA 107.9	50.4	0.70	3.3501	-1.2636	2	13.29	311.3	1.70	107.9	2.498	0.55	0.22	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 13.3
T19 T19	8	2 Front 2	ulfkktlib_971 well-buried hydrophobics, reasonable synthesis profile MW 313.4 · logP 5.36 · TPSA 43.1	48.7	0.74	2.9995	-1.3061	1	8.31	313.4	5.36	43.1	2.249	0.33	0.21	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes
T19 T19	9	2 Front 2	OHD_TB2021_75 strong docking, well-buried hydrophobics MW 369.5 · logP 2.86 · TPSA 86.9	48.2	0.76	1.9419	-1.1147	2	9.78	369.5	2.86	86.9	3.481	0.41	0.23	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T19 T19	10	2 Front 2	Z46148416 well-buried hydrophobics, reasonable synthesis profile MW 364.9 · logP 5.70 · TPSA 45.8	42.7	0.72	2.9990	-1.2207	0	19.18	364.9	5.70	45.8	2.344	0.03	0.17	0.37	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 19.2
T19 T19	11	2 Front 2	Z27782962 well-buried hydrophobics, reasonable synthesis profile MW 373.8 · logP 5.45 · TPSA 46.9	40.5	0.62	3.8020	-1.1594	0	10.33	373.8	5.45	46.9	1.779	0.03	0.15	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes
T19 T19	12	2 Front 2	OHD_Leishmania_53 well-buried hydrophobics, reasonable synthesis profile MW 361.8 · logP 5.20 · TPSA 50.3	39.8	0.57	4.6094	-1.1797	0	6.27	361.8	5.20	50.3	2.606	0.03	0.21	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes
T19 T19	13	3 Front 3	OHD_TB2021_30 strong docking, well-buried hydrophobics, reasonable synthesis profile MW 303.3 · logP 1.26 · TPSA 105.2	53.5	0.81	2.2722	-1.3959	0	24.00	303.3	1.26	105.2	2.740	0.58	0.28	0.33	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 24.0
T19 T19	14	3 Front 3	Z49614230 well-buried hydrophobics, reasonable synthesis profile MW 298.3 · logP 1.43 · TPSA 110.4	53.0	0.73	2.9098	-1.3211	1	15.25	298.3	1.43	110.4	2.505	0.64	0.20	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 15.2
T19 T19	15	3 Front 3	ulfkktlib_605 well-buried hydrophobics, reasonable synthesis profile MW 290.4 · logP 2.90 · TPSA 30.2	50.1	0.74	3.2569	-1.4485	1	12.55	290.4	2.90	30.2	3.022	0.55	0.21	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 12.5
T19 T19	16	3 Front 3	Z19750428 well-buried hydrophobics, reasonable synthesis profile MW 363.4 · logP 5.33 · TPSA 51.5	42.2	0.67	3.1130	-1.1637	1	12.01	363.4	5.33	51.5	1.985	0.03	0.29	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.0
T19 T19	17	3 Front 3	Z56773008 well-buried hydrophobics, reasonable synthesis profile MW 340.4 · logP 5.86 · TPSA 73.6	39.8	0.69	2.8781	-1.1870	0	10.67	340.4	5.86	73.6	2.428	0.00	0.23	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T19 T19	18	3 Front 3	Z27787239 well-buried hydrophobics, reasonable synthesis profile MW 432.3 · logP 5.86 · TPSA 46.9	39.2	0.53	4.8032	-1.1168	0	7.56	432.3	5.86	46.9	1.877	0.03	0.23	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 9 protein contact clashes
T19 T19	19	3 Front 3	OHD_Leishmania_77 well-buried hydrophobics MW 395.4 · logP 5.11 · TPSA 44.0	38.4	0.62	3.4118	-1.0461	1	11.28	395.4	5.11	44.0	3.280	0.07	0.14	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T19 T19	20	3 Front 3	Z27787183 well-buried hydrophobics, reasonable synthesis profile MW 418.3 · logP 5.55 · TPSA 46.9	38.4	0.51	5.0760	-1.1272	0	7.63	418.3	5.55	46.9	1.818	0.03	0.21	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 10 protein contact clashes
T19 T19	21	4 Front 4	Z49719002 well-buried hydrophobics, reasonable synthesis profile MW 280.7 · logP 1.69 · TPSA 110.9	48.1	0.70	4.3335	-1.5638	0	38.35	280.7	1.69	110.9	2.708	0.55	0.28	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 38.3
T19 T19	22	4 Front 4	KB_HAT_83 well-buried hydrophobics MW 325.4 · logP 0.72 · TPSA 103.1	47.4	0.70	2.6158	-1.1906	2	23.19	325.4	0.72	103.1	3.841	0.58	0.28	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 23.2
T19 T19	23	4 Front 4	OHD_TC1_13 well-buried hydrophobics MW 358.4 · logP 2.66 · TPSA 66.0	47.1	0.67	3.8703	-1.2608	0	17.42	358.4	2.66	66.0	3.444	0.44	0.24	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 17.4
T19 T19	24	4 Front 4	OHD_TB2021_31 well-buried hydrophobics, reasonable synthesis profile MW 344.4 · logP 2.51 · TPSA 101.6	46.2	0.67	3.5665	-1.2388	0	22.16	344.4	2.51	101.6	2.494	0.37	0.21	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 22.2
T19 T19	25	4 Front 4	OHD_Leishmania_75 well-buried hydrophobics, reasonable synthesis profile MW 302.4 · logP 2.98 · TPSA 56.9	46.1	0.67	4.3781	-1.3816	1	23.40	302.4	2.98	56.9	3.190	0.44	0.24	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 23.4
T19 T19	26	4 Front 4	Z19696461 well-buried hydrophobics, reasonable synthesis profile MW 352.4 · logP 2.97 · TPSA 80.9	46.1	0.56	5.0467	-1.2712	1	11.07	352.4	2.97	80.9	2.304	0.52	0.20	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 12 protein contact clashes
T19 T19	27	4 Front 4	KB_Leish_101 well-buried hydrophobics MW 341.5 · logP 2.23 · TPSA 70.9	44.9	0.62	4.3678	-1.2178	0	27.67	341.5	2.23	70.9	4.781	0.44	0.23	0.67	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 27.7
T19 T19	28	4 Front 4	Z56850314 well-buried hydrophobics MW 350.4 · logP 3.72 · TPSA 79.5	44.4	0.70	4.4688	-1.4015	1	27.08	350.4	3.72	79.5	3.857	0.41	0.17	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 27.1
T19 T19	29	4 Front 4	Z235544486 well-buried hydrophobics, reasonable synthesis profile MW 377.5 · logP 4.14 · TPSA 68.0	42.4	0.64	3.3575	-1.1681	2	11.52	377.5	4.14	68.0	2.234	0.25	0.23	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes
T19 T19	30	4 Front 4	Z46148418 well-buried hydrophobics, reasonable synthesis profile MW 376.4 · logP 4.76 · TPSA 75.2	42.2	0.68	2.7557	-1.1154	0	29.71	376.4	4.76	75.2	2.471	0.15	0.23	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 29.7
T19 T19	31	4 Front 4	OSA_Lib_211 well-buried hydrophobics MW 417.4 · logP 4.45 · TPSA 24.7	38.8	0.55	4.8229	-1.1578	0	14.93	417.4	4.45	24.7	5.129	0.21	0.25	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.9
T19 T19	32	4 Front 4	Z28139319 well-buried hydrophobics, reasonable synthesis profile MW 383.5 · logP 5.11 · TPSA 56.2	38.6	0.50	4.7849	-1.0350	0	10.97	383.5	5.11	56.2	1.839	0.07	0.23	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 8 protein contact clashes
T19 T19	33	4 Front 4	KB_Leish_77 well-buried hydrophobics, reasonable synthesis profile MW 398.4 · logP 2.97 · TPSA 121.4	38.3	0.38	6.4668	-1.0451	0	10.40	398.4	2.97	121.4	2.629	0.26	0.23	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 17 protein contact clashes
T19 T19	34	4 Front 4	Z27787186 well-buried hydrophobics, reasonable synthesis profile MW 448.3 · logP 5.56 · TPSA 56.2	35.9	0.47	5.0979	-1.0398	1	10.90	448.3	5.56	56.2	1.895	0.03	0.22	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 9 protein contact clashes
T19 T19	35	5 Front 5	Z56911531 well-buried hydrophobics MW 348.4 · logP 0.89 · TPSA 92.0	48.6	0.69	2.6773	-1.1947	1	24.41	348.4	0.89	92.0	3.601	0.58	0.26	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; high strain Δ 24.4
T19 T19	36	5 Front 5	Z226979504 well-buried hydrophobics, reasonable synthesis profile MW 347.4 · logP 4.02 · TPSA 69.1	47.5	0.60	4.5486	-1.2735	1	16.45	347.4	4.02	69.1	2.392	0.55	0.23	0.36	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 16.4
T19 T19	37	5 Front 5	Z56960414 well-buried hydrophobics, reasonable synthesis profile MW 331.4 · logP 4.04 · TPSA 58.9	47.3	0.65	4.5467	-1.3722	0	20.98	331.4	4.04	58.9	2.369	0.44	0.23	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 21.0
T19 T19	38	5 Front 5	Z16382127 well-buried hydrophobics, reasonable synthesis profile MW 403.5 · logP 1.21 · TPSA 106.8	47.3	0.55	5.2301	-1.1868	0	22.58	403.5	1.21	106.8	2.899	0.58	0.25	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 22.6
T19 T19	39	5 Front 5	Z48598167 well-buried hydrophobics, reasonable synthesis profile MW 320.4 · logP 3.58 · TPSA 42.5	46.5	0.65	3.1046	-1.1720	0	25.01	320.4	3.58	42.5	2.680	0.44	0.21	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 25.0
T19 T19	40	5 Front 5	Z49628521 well-buried hydrophobics, reasonable synthesis profile MW 331.3 · logP 2.63 · TPSA 90.8	46.5	0.58	4.6994	-1.2436	0	17.02	331.3	2.63	90.8	2.343	0.41	0.31	0.63	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 17.0
T19 T19	41	5 Front 5	Z45956720 well-buried hydrophobics, reasonable synthesis profile MW 307.3 · logP 4.13 · TPSA 51.6	46.3	0.49	4.6868	-1.0927	0	14.80	307.3	4.13	51.6	2.252	0.55	0.21	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 14.8
T19 T19	42	5 Front 5	ulfkktlib_445 well-buried hydrophobics, reasonable synthesis profile MW 427.3 · logP 3.78 · TPSA 68.4	44.1	0.57	3.5325	-1.0015	1	17.90	427.3	3.78	68.4	2.699	0.44	0.21	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 17.9
T19 T19	43	5 Front 5	Z56795021 well-buried hydrophobics, reasonable synthesis profile MW 332.4 · logP 3.83 · TPSA 84.1	42.9	0.62	4.8125	-1.3282	1	23.62	332.4	3.83	84.1	2.951	0.41	0.13	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 23.6
T19 T19	44	5 Front 5	Z28296909 well-buried hydrophobics, reasonable synthesis profile MW 437.5 · logP 4.68 · TPSA 79.4	39.2	0.48	5.2254	-1.0446	0	13.62	437.5	4.68	79.4	2.119	0.12	0.27	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 13 protein contact clashes; moderate strain Δ 13.6
T19 T19	45	5 Front 5	KB_Leish_175 reasonable synthesis profile MW 402.5 · logP 3.87 · TPSA 117.4	38.9	0.55	4.3197	-1.0219	4	20.68	402.5	3.87	117.4	2.957	0.37	0.25	0.37	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 20.7
T19 T19	46	5 Front 5	Z56770542 well-buried hydrophobics, reasonable synthesis profile MW 355.5 · logP 5.78 · TPSA 29.4	38.2	0.62	3.9062	-1.2124	0	15.91	355.5	5.78	29.4	3.227	0.03	0.21	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 15.9
T19 T19	47	5 Front 5	Z45612906 well-buried hydrophobics, reasonable synthesis profile MW 394.5 · logP 5.38 · TPSA 59.1	38.1	0.59	4.0341	-1.2018	0	13.28	394.5	5.38	59.1	1.934	0.03	0.14	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 13.3
T19 T19	48	5 Front 5	Z56964569 well-buried hydrophobics, reasonable synthesis profile MW 418.5 · logP 5.28 · TPSA 69.0	31.8	0.51	4.8990	-1.0697	3	14.70	418.5	5.28	69.0	2.215	0.00	0.14	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 12 protein contact clashes; moderate strain Δ 14.7
T19 T19	49	6 Front 6	KB_HAT_101 well-buried hydrophobics MW 370.5 · logP 2.04 · TPSA 114.1	44.5	0.68	3.0034	-1.1617	1	21.67	370.5	2.04	114.1	4.104	0.41	0.25	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 21.7
T19 T19	50	6 Front 6	ulfkktlib_601 well-buried hydrophobics, reasonable synthesis profile MW 344.4 · logP 3.61 · TPSA 30.2	43.0	0.59	4.1946	-1.2349	0	14.16	344.4	3.61	30.2	3.092	0.33	0.24	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 6 protein contact clashes; moderate strain Δ 14.2

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

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. 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.

6. 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.

7. 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.

8. 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.

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.