Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Type B ribose-5-phosphate isomerase (RpiB) · T21

Trypanosoma cruzi PDB 3K7O

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

1176

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

T21

Native Front 1: 13

50 / 1176 shortlisted

Best: Z104482518 · score 64.8

Pareto layers observed: 10

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
T21 T21	1	1 Front 1 (non-dominated)	Z104482518 strong docking, well-buried hydrophobics, native-like contacts MW 189.2 · logP 2.19 · TPSA 53.1	64.8	0.87	0.6796	-1.7851	0	8.29	189.2	2.19	53.1	1.718	0.59	0.90	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes
T21 T21	2	1 Front 1 (non-dominated)	TC229 strong docking, well-buried hydrophobics, native-like contacts MW 330.5 · logP 4.31 · TPSA 40.5	63.1	0.77	1.3705	-1.0594	3	12.74	330.5	4.31	40.5	4.955	0.59	0.76	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 5 clashes; 3 protein contact clashes; moderate strain Δ 12.7
T21 T21	3	1 Front 1 (non-dominated)	Z1198149433 strong docking, well-buried hydrophobics, native-like contacts MW 176.2 · logP 1.37 · TPSA 62.0	62.1	0.93	0.7610	-2.1004	2	2.71	176.2	1.37	62.0	2.167	0.61	0.68	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T21 T21	4	1 Front 1 (non-dominated)	Z2737721067 strong docking, well-buried hydrophobics, native-like contacts MW 282.3 · logP 3.59 · TPSA 78.4	61.5	0.85	3.2457	-1.4024	1	16.82	282.3	3.59	78.4	2.360	0.52	0.74	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 16.8
T21 T21	5	1 Front 1 (non-dominated)	TC47 native-like contacts MW 304.5 · logP 4.33 · TPSA 29.5	59.9	0.70	3.0712	-0.9071	5	10.04	304.5	4.33	29.5	4.104	0.59	0.67	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 7 protein contact clashes
T21 T21	6	1 Front 1 (non-dominated)	TC591 well-buried hydrophobics, native-like contacts MW 372.5 · logP 4.39 · TPSA 49.7	58.6	0.72	3.1845	-0.9250	3	12.97	372.5	4.39	49.7	5.189	0.40	0.79	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.0
T21 T21	7	1 Front 1 (non-dominated)	Z57281539 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 300.7 · logP 4.12 · TPSA 69.1	56.2	0.74	3.4091	-1.1904	0	15.97	300.7	4.12	69.1	2.330	0.44	0.74	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 16.0
T21 T21	8	1 Front 1 (non-dominated)	TC50 well-buried hydrophobics, native-like contacts MW 302.5 · logP 4.08 · TPSA 32.8	56.0	0.72	2.7840	-0.9989	2	10.71	302.5	4.08	32.8	4.702	0.31	0.71	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, geometry warning; 7 clashes; 7 protein contact clashes
T21 T21	9	1 Front 1 (non-dominated)	TC61 strong docking, well-buried hydrophobics, native-like contacts MW 377.4 · logP 5.28 · TPSA 20.2	54.7	0.77	2.4057	-1.1166	4	11.69	377.4	5.28	20.2	4.588	0.17	0.69	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 5 clashes; 7 protein contact clashes
T21 T21	10	1 Front 1 (non-dominated)	Z57122620 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 320.3 · logP 4.17 · TPSA 69.1	54.3	0.71	3.2730	-1.0109	0	14.02	320.3	4.17	69.1	2.450	0.33	0.77	0.66	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 14.0
T21 T21	11	1 Front 1 (non-dominated)	OHD_Leishmania_346 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 401.7 · logP 4.42 · TPSA 66.4	50.9	0.72	3.7081	-1.0710	0	10.23	401.7	4.42	66.4	2.567	0.18	0.73	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes
T21 T21	12	1 Front 1 (non-dominated)	TC239 well-buried hydrophobics, native-like contacts MW 353.5 · logP 4.53 · TPSA 56.5	49.1	0.74	2.6128	-0.9572	3	14.61	353.5	4.53	56.5	5.310	0.00	0.74	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 14.6
T21 T21	13	1 Front 1 (non-dominated)	3K7O well-buried hydrophobics, native-like contacts MW 258.1 · logP -2.39 · TPSA 164.1	43.7	0.00	-	-	3	-	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
T21 T21	14	2 Front 2	Z1069312128 strong docking, well-buried hydrophobics, native-like contacts MW 191.3 · logP 0.31 · TPSA 63.7	62.8	0.83	1.1687	-1.6262	0	21.03	191.3	0.31	63.7	3.281	0.71	0.78	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; high strain Δ 21.0
T21 T21	15	2 Front 2	Z2298067197 strong docking, well-buried hydrophobics, native-like contacts MW 207.3 · logP 0.16 · TPSA 81.1	61.6	0.83	2.0671	-1.6455	2	10.19	207.3	0.16	81.1	2.947	0.76	0.74	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes
T21 T21	16	2 Front 2	TC49 native-like contacts MW 328.5 · logP 3.92 · TPSA 40.5	60.9	0.73	2.3436	-0.9811	5	11.92	328.5	3.92	40.5	4.537	0.59	0.76	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 6 clashes; 6 protein contact clashes
T21 T21	17	2 Front 2	TC327 well-buried hydrophobics, native-like contacts MW 344.5 · logP 2.68 · TPSA 63.6	60.0	0.65	3.8903	-0.8206	1	21.58	344.5	2.68	63.6	5.298	0.59	0.77	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 21.6
T21 T21	18	2 Front 2	TC218 well-buried hydrophobics, native-like contacts MW 328.5 · logP 4.64 · TPSA 29.5	59.9	0.69	3.3591	-0.8829	2	9.83	328.5	4.64	29.5	5.008	0.51	0.67	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 6 clashes; 9 protein contact clashes
T21 T21	19	2 Front 2	OHD_ACDS_23 strong docking, well-buried hydrophobics, native-like contacts MW 275.4 · logP 3.74 · TPSA 57.6	59.0	0.78	2.1719	-1.2585	1	7.97	275.4	3.74	57.6	2.224	0.55	0.74	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes
T21 T21	20	2 Front 2	TC238 well-buried hydrophobics, native-like contacts MW 342.5 · logP 3.57 · TPSA 36.8	59.0	0.70	3.3767	-0.8900	2	12.50	342.5	3.57	36.8	5.588	0.47	0.71	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 12.5
T21 T21	21	2 Front 2	Z44089721 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 290.4 · logP 3.50 · TPSA 36.4	58.5	0.71	4.6927	-1.0875	0	11.12	290.4	3.50	36.4	2.085	0.55	0.77	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes
T21 T21	22	2 Front 2	Z2940609369 strong docking, well-buried hydrophobics, native-like contacts MW 271.3 · logP 2.23 · TPSA 72.7	58.2	0.80	3.2233	-1.3950	1	7.66	271.3	2.23	72.7	2.818	0.55	0.69	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T21 T21	23	2 Front 2	Z25755775 strong docking, well-buried hydrophobics, native-like contacts MW 266.3 · logP 3.19 · TPSA 38.1	57.8	0.76	2.5475	-1.2386	2	10.07	266.3	3.19	38.1	1.947	0.55	0.73	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T21 T21	24	2 Front 2	Z2418739356 strong docking, well-buried hydrophobics, native-like contacts MW 311.8 · logP 3.46 · TPSA 66.4	57.3	0.76	2.7550	-1.2385	1	8.83	311.8	3.46	66.4	2.005	0.47	0.72	0.91	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T21 T21	25	2 Front 2	TC455 well-buried hydrophobics, native-like contacts MW 374.5 · logP 5.37 · TPSA 29.5	54.4	0.72	3.1248	-0.9206	3	12.84	374.5	5.37	29.5	5.262	0.17	0.79	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.8
T21 T21	26	2 Front 2	OHD_ACDS_29 strong docking, well-buried hydrophobics, native-like contacts MW 326.4 · logP 2.77 · TPSA 106.8	54.0	0.79	2.6627	-1.2201	2	7.09	326.4	2.77	106.8	3.078	0.41	0.67	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T21 T21	27	2 Front 2	TC219 well-buried hydrophobics, native-like contacts MW 342.5 · logP 5.03 · TPSA 29.5	52.5	0.75	3.0187	-1.0322	2	12.18	342.5	5.03	29.5	5.071	0.40	0.79	0.63	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 12.2
T21 T21	28	2 Front 2	TC454 well-buried hydrophobics, native-like contacts MW 381.6 · logP 5.31 · TPSA 53.2	51.2	0.72	3.2599	-0.9147	4	12.60	381.6	5.31	53.2	5.280	0.06	0.76	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.6
T21 T21	29	3 Front 3	Z2588062695 strong docking, well-buried hydrophobics, native-like contacts MW 198.2 · logP -0.34 · TPSA 107.2	66.8	0.81	2.0663	-1.6677	3	29.93	198.2	-0.34	107.2	3.017	0.76	0.84	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 1 clash; 7 protein contact clashes; high strain Δ 29.9
T21 T21	30	3 Front 3	Z1515383340 strong docking, well-buried hydrophobics, native-like contacts MW 244.2 · logP -3.17 · TPSA 143.7	61.8	0.78	1.5967	-1.3450	1	16.47	244.2	-3.17	143.7	3.687	0.77	0.83	0.43	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 16.5
T21 T21	31	3 Front 3	Z1977911285 strong docking, well-buried hydrophobics, native-like contacts MW 291.4 · logP 3.12 · TPSA 66.4	59.2	0.76	2.3805	-1.2116	1	9.38	291.4	3.12	66.4	1.937	0.59	0.72	0.91	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21 T21	32	3 Front 3	OHD_TbNat_134 strong docking, well-buried hydrophobics, reasonable synthesis profile MW 286.2 · logP 1.09 · TPSA 108.0	58.5	0.80	3.2571	-1.3791	0	17.08	286.2	1.09	108.0	3.205	0.64	0.62	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 17.1
T21 T21	33	3 Front 3	Z25755075 strong docking, well-buried hydrophobics, native-like contacts MW 256.3 · logP 2.72 · TPSA 38.1	58.5	0.76	2.3019	-1.2457	1	11.28	256.3	2.72	38.1	1.857	0.55	0.73	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21 T21	34	3 Front 3	OHD_TB2021_12 strong docking, well-buried hydrophobics MW 250.3 · logP -0.28 · TPSA 117.3	58.4	0.81	1.9998	-1.4748	1	15.83	250.3	-0.28	117.3	4.068	0.73	0.60	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; moderate strain Δ 15.8
T21 T21	35	3 Front 3	TC91 well-buried hydrophobics MW 342.5 · logP 4.31 · TPSA 40.5	56.4	0.60	2.3653	-0.6625	2	15.88	342.5	4.31	40.5	4.617	0.59	0.60	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 5 clashes; 5 protein contact clashes; moderate strain Δ 15.9
T21 T21	36	3 Front 3	OHD_Babesia_59 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 370.4 · logP 3.12 · TPSA 102.5	54.5	0.70	3.3268	-0.9785	0	16.65	370.4	3.12	102.5	2.148	0.41	0.74	0.73	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 16.6
T21 T21	37	3 Front 3	Z56851176 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 382.5 · logP 2.28 · TPSA 80.2	53.9	0.65	3.9157	-0.8416	0	19.24	382.5	2.28	80.2	2.404	0.44	0.78	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 19.2
T21 T21	38	3 Front 3	Z44355105 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 344.4 · logP 3.20 · TPSA 62.7	52.8	0.74	4.0437	-1.0713	2	13.74	344.4	3.20	62.7	2.304	0.41	0.73	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 13.7
T21 T21	39	3 Front 3	Z31474376 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 380.5 · logP 3.76 · TPSA 66.5	52.3	0.60	6.6110	-0.7221	0	19.52	380.5	3.76	66.5	1.711	0.44	0.70	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; moderate strain Δ 19.5
T21 T21	40	3 Front 3	TC546 native-like contacts MW 370.6 · logP 5.81 · TPSA 29.5	51.8	0.73	3.2528	-0.9459	6	13.19	370.6	5.81	29.5	5.156	0.17	0.79	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.2
T21 T21	41	3 Front 3	TC545 native-like contacts MW 372.6 · logP 5.89 · TPSA 29.5	51.7	0.73	3.1811	-0.9443	6	13.93	372.6	5.89	29.5	4.954	0.17	0.76	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 13.9
T21 T21	42	3 Front 3	TC534 native-like contacts MW 382.6 · logP 5.97 · TPSA 29.5	50.3	0.72	3.2627	-0.8972	7	13.77	382.6	5.97	29.5	5.308	0.17	0.76	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.8
T21 T21	43	3 Front 3	TC438 well-buried hydrophobics, native-like contacts MW 391.0 · logP 5.63 · TPSA 29.5	49.0	0.72	3.3041	-0.9322	3	13.82	391.0	5.63	29.5	5.235	0.00	0.79	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.8
T21 T21	44	4 Front 4	Z1530425068 strong docking, well-buried hydrophobics, native-like contacts MW 224.2 · logP -0.71 · TPSA 84.3	62.2	0.80	2.8248	-1.5613	1	12.41	224.2	-0.71	84.3	3.582	0.81	0.80	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 10 protein contact clashes; moderate strain Δ 12.4
T21 T21	45	4 Front 4	Z49615771 strong docking, well-buried hydrophobics, native-like contacts MW 256.3 · logP 2.44 · TPSA 85.4	59.2	0.76	3.1801	-1.3028	0	28.93	256.3	2.44	85.4	2.378	0.55	0.88	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 28.9
T21 T21	46	4 Front 4	Z46095146 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 268.3 · logP 2.76 · TPSA 66.8	57.8	0.70	2.7620	-1.0435	1	10.25	268.3	2.76	66.8	2.272	0.59	0.76	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T21 T21	47	4 Front 4	Z46033738 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 292.3 · logP 3.93 · TPSA 57.5	57.5	0.73	1.9899	-1.0515	1	11.91	292.3	3.93	57.5	2.282	0.59	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
T21 T21	48	4 Front 4	Z1521553721 well-buried hydrophobics, native-like contacts MW 296.4 · logP 3.61 · TPSA 40.5	56.8	0.75	2.4136	-1.1459	1	9.66	296.4	3.61	40.5	3.935	0.59	0.74	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21 T21	49	4 Front 4	Z56891524 strong docking, well-buried hydrophobics, native-like contacts MW 263.3 · logP 1.68 · TPSA 70.1	56.4	0.75	1.8745	-1.2365	2	14.68	263.3	1.68	70.1	2.912	0.61	0.68	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.7
T21 T21	50	4 Front 4	Z1521553711 strong docking, well-buried hydrophobics MW 306.8 · logP 1.71 · TPSA 77.3	54.4	0.78	3.1372	-1.3635	0	19.40	306.8	1.71	77.3	3.937	0.55	0.59	0.61	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 19.4

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

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.