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.

Dihydrofolate reductase · T02

Homo sapiens PDB 5SD8

Why selected: Useful human reference/off-target control for assessing parasite-selective folate-pathway inhibitors.

Targets

each capped at 50 ligands

Best-pose candidates

887

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

T02

Native Front 1: 3

50 / 887 shortlisted

Best: Z31243438 · score 58.7

Pareto layers observed: 19

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
T02 T02	1	1 Front 1 (non-dominated)	D Reject / artefact	Z31243438 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.4 · logP 2.16 · TPSA 69.4	58.7	0.89	1.9029	-1.3758	0	11.07	304.4	2.16	69.4	2.709	0.55	0.40	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes
T02 T02	2	1 Front 1 (non-dominated)	D Reject / artefact	KB_chagas_183 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.4 · logP 3.11 · TPSA 76.3	49.7	0.66	2.5474	-0.9426	0	9.70	339.4	3.11	76.3	4.012	0.41	0.47	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T02 T02	3	1 Front 1 (non-dominated)	D Reject / artefact	Z238920910 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.5 · logP 2.93 · TPSA 75.9	45.8	0.46	5.5505	-0.8031	1	14.30	429.5	2.93	75.9	2.324	0.41	0.57	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 10 protein contact clashes; very favorable intra outlier; moderate strain Δ 14.3
T02 T02	4	2 Front 2	D Reject / artefact	Z53787229 strong docking, well-buried hydrophobics, 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	57.5	0.82	1.3487	-1.1535	0	6.76	321.4	4.33	61.5	2.153	0.44	0.59	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T02 T02	5	2 Front 2	D Reject / artefact	Z215393742 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 4.54 · TPSA 67.6	50.8	0.71	2.8808	-1.1390	1	8.86	332.4	4.54	67.6	2.387	0.37	0.66	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T02 T02	6	2 Front 2	D Reject / artefact	KB_HAT_96 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.5 · logP 2.35 · TPSA 136.6	46.0	0.48	4.5707	-0.8198	0	13.18	414.5	2.35	136.6	3.562	0.34	0.64	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 12 protein contact clashes; moderate strain Δ 13.2
T02 T02	7	2 Front 2	D Reject / artefact	Z82167147 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 349.4 · logP 4.42 · TPSA 68.0	48.8	0.63	3.0593	-0.9763	1	8.79	349.4	4.42	68.0	2.168	0.37	0.63	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T02 T02	8	3 Front 3	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.3 · logP 4.33 · TPSA 59.2	52.3	0.73	2.1031	-1.0896	1	8.20	345.3	4.33	59.2	2.872	0.44	0.69	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T02 T02	9	3 Front 3	D Reject / artefact	Z82167273 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.4 · logP 3.92 · TPSA 68.0	54.5	0.73	2.3727	-1.0993	0	12.00	341.4	3.92	68.0	2.302	0.44	0.59	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 12.0
T02 T02	10	3 Front 3	D Reject / artefact	OHD_Leishmania_435 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 379.5 · logP 5.83 · TPSA 57.8	41.1	0.56	3.6340	-0.9041	1	8.82	379.5	5.83	57.8	2.096	0.03	0.66	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes
T02 T02	11	4 Front 4	D Reject / artefact	Z1521553711 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 305.8 · logP 2.73 · TPSA 72.7	54.2	0.72	2.6903	-1.1762	0	20.81	305.8	2.73	72.7	3.055	0.44	0.75	0.61	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 20.8
T02 T02	12	4 Front 4	D Reject / artefact	KB_chagas_164 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 2.44 · TPSA 106.8	51.9	0.69	2.7433	-1.0873	0	15.65	337.4	2.44	106.8	2.764	0.41	0.59	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.7
T02 T02	13	4 Front 4	D Reject / artefact	KB_chagas_174 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.4 · logP 3.58 · TPSA 65.7	53.6	0.69	2.6215	-1.0455	0	14.28	330.4	3.58	65.7	2.300	0.44	0.63	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 14.3
T02 T02	14	4 Front 4	D Reject / artefact	Z56964630 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 5.28 · TPSA 53.1	44.1	0.59	4.2088	-1.0607	0	13.96	360.8	5.28	53.1	2.217	0.03	0.66	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 14.0
T02 T02	15	4 Front 4	D Reject / artefact	OSA_Lib_304 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.6 · logP 3.42 · TPSA 29.4	42.6	0.45	3.5411	-0.6872	0	12.88	398.6	3.42	29.4	5.139	0.44	0.50	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 12.9
T02 T02	16	4 Front 4	D Reject / artefact	Z19574387 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 404.5 · logP 4.70 · TPSA 52.2	42.5	0.50	4.3957	-0.8993	1	8.60	404.5	4.70	52.2	2.404	0.26	0.60	0.41	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes
T02 T02	17	4 Front 4	D Reject / artefact	Z26404236 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 367.5 · logP 5.18 · TPSA 54.9	42.1	0.64	2.7724	-0.9871	1	11.24	367.5	5.18	54.9	2.125	0.07	0.53	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T02 T02	18	5 Front 5	D Reject / artefact	Z25378902 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 3.25 · TPSA 64.1	52.5	0.69	2.8052	-1.1473	0	17.18	321.4	3.25	64.1	2.875	0.47	0.64	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes; moderate strain Δ 17.2
T02 T02	19	5 Front 5	D Reject / artefact	Z1157836593 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.3 · logP 4.84 · TPSA 55.2	45.7	0.66	2.7987	-1.0826	0	15.55	401.3	4.84	55.2	3.101	0.18	0.57	0.50	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 15.6
T02 T02	20	5 Front 5	D Reject / artefact	OHD_TC1_133 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.3 · logP 5.82 · TPSA 33.6	44.7	0.66	2.7959	-1.0270	0	13.14	368.3	5.82	33.6	2.982	0.03	0.64	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.1
T02 T02	21	5 Front 5	D Reject / artefact	OHD_TB2022_35 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.5 · logP 3.88 · TPSA 79.8	42.0	0.48	4.4947	-0.8650	2	16.17	400.5	3.88	79.8	3.333	0.41	0.77	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 16.2
T02 T02	22	5 Front 5	D Reject / artefact	ulfkktlib_2558 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 427.3 · logP 3.78 · TPSA 68.4	40.2	0.34	6.0203	-0.8234	1	14.48	427.3	3.78	68.4	2.699	0.44	0.61	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 14 protein contact clashes; moderate strain Δ 14.5
T02 T02	23	5 Front 5	D Reject / artefact	Z56762066 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 386.5 · logP 4.93 · TPSA 53.2	39.4	0.41	5.4367	-0.8894	0	15.71	386.5	4.93	53.2	2.882	0.18	0.53	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 11 protein contact clashes; moderate strain Δ 15.7
T02 T02	24	5 Front 5	D Reject / artefact	OHD_ACDS_32 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 489.3 · logP 6.55 · TPSA 43.6	40.7	0.58	3.1115	-0.9187	1	8.26	489.3	6.55	43.6	2.643	0.00	0.76	0.28	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T02 T02	25	5 Front 5	D Reject / artefact	TC394 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 428.5 · logP 4.30 · TPSA 108.8	33.6	0.55	3.3970	-0.8487	4	15.16	428.5	4.30	108.8	3.809	0.30	0.63	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 15.2
T02 T02	26	6 Front 6	D Reject / artefact	Z56902329 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 434.3 · logP 3.90 · TPSA 90.3	49.5	0.63	2.4308	-0.9181	0	18.28	434.3	3.90	90.3	2.854	0.37	0.64	0.43	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 18.3
T02 T02	27	6 Front 6	D Reject / artefact	Z49536372 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 278.3 · logP 3.70 · TPSA 64.8	50.4	0.65	2.9970	-1.1012	1	12.00	278.3	3.70	64.8	2.114	0.55	0.55	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T02 T02	28	6 Front 6	D Reject / artefact	Z44851564 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 301.4 · logP 3.87 · TPSA 66.0	50.2	0.65	2.7375	-1.0407	0	17.91	301.4	3.87	66.0	2.464	0.44	0.56	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 17.9
T02 T02	29	6 Front 6	D Reject / artefact	Z169788636 well-buried hydrophobics, 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	50.1	0.59	3.2235	-0.9478	0	18.88	333.4	2.66	74.8	2.567	0.44	0.63	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 18.9
T02 T02	30	6 Front 6	D Reject / artefact	Z49890534 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.4 · logP 3.46 · TPSA 70.4	50.0	0.68	3.2136	-1.1517	1	31.72	298.4	3.46	70.4	2.438	0.55	0.56	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 31.7
T02 T02	31	6 Front 6	D Reject / artefact	Z32749009 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 441.5 · logP 2.40 · TPSA 83.9	47.5	0.55	3.2591	-0.8352	0	18.03	441.5	2.40	83.9	2.778	0.41	0.55	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 18.0
T02 T02	32	6 Front 6	D Reject / artefact	KB_Leish_36 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	45.7	0.56	3.9502	-0.9855	0	18.41	350.5	2.08	108.1	3.977	0.41	0.50	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 18.4
T02 T02	33	6 Front 6	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.4 · logP 3.85 · TPSA 44.8	43.6	0.42	5.0830	-0.9199	0	13.33	318.4	3.85	44.8	2.804	0.44	0.49	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 13 protein contact clashes; moderate strain Δ 13.3
T02 T02	34	6 Front 6	D Reject / artefact	TC490 Hydrophobic burial looks adequate: 9% exposed (2/22 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 394.5 · logP 3.58 · TPSA 92.4	40.9	0.58	3.4349	-0.9202	2	13.75	394.5	3.58	92.4	3.774	0.41	0.52	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 13.8
T02 T02	35	6 Front 6	D Reject / artefact	MK151 Hydrophobic burial looks adequate: 13% exposed (3/23 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 3.80 · TPSA 100.6	41.4	0.63	1.6625	-0.7878	3	13.68	409.5	3.80	100.6	3.511	0.49	0.55	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; moderate strain Δ 13.7
T02 T02	36	6 Front 6	D Reject / artefact	KB_HAT_86 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 420.5 · logP 3.12 · TPSA 126.1	36.6	0.43	5.1403	-0.8684	2	13.04	420.5	3.12	126.1	3.140	0.34	0.54	0.52	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 13.0
T02 T02	37	6 Front 6	D Reject / artefact	OSA_Lib_301 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.6 · logP 3.60 · TPSA 42.5	38.9	0.51	3.9792	-0.8600	1	14.78	412.6	3.60	42.5	4.885	0.38	0.57	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T02 T02	38	7 Front 7	D Reject / artefact	KB_Leish_72 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 366.4 · logP 2.95 · TPSA 72.7	50.7	0.55	3.7939	-0.9207	0	20.11	366.4	2.95	72.7	2.437	0.44	0.77	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 20.1
T02 T02	39	7 Front 7	D Reject / artefact	OHD_TB2022_45 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 323.4 · logP 1.73 · TPSA 116.1	49.2	0.68	2.6652	-1.0888	2	21.54	323.4	1.73	116.1	1.980	0.55	0.71	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 21.5
T02 T02	40	7 Front 7	D Reject / artefact	NMT-TY0608 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.4 · logP 1.26 · TPSA 144.2	47.9	0.62	4.6882	-1.2388	0	25.07	341.4	1.26	144.2	2.589	0.45	0.57	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 25.1
T02 T02	41	7 Front 7	D Reject / artefact	KB_Leish_101 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.5 · logP 2.23 · TPSA 70.9	46.7	0.64	2.2063	-0.8837	1	24.81	341.5	2.23	70.9	4.781	0.44	0.67	0.67	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 24.8
T02 T02	42	7 Front 7	D Reject / artefact	Z46041679 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 366.4 · logP 4.34 · TPSA 76.0	41.1	0.45	4.2557	-0.7868	1	19.64	366.4	4.34	76.0	2.408	0.37	0.52	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 19.6
T02 T02	43	7 Front 7	D Reject / artefact	OSA_Lib_316 Hydrophobic burial looks adequate: 7% exposed (2/29 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 427.6 · logP 3.15 · TPSA 47.5	40.3	0.56	3.0873	-0.7997	2	16.98	427.6	3.15	47.5	4.929	0.44	0.58	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 17.0
T02 T02	44	7 Front 7	D Reject / artefact	Z56071437 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 500.5 · logP 5.50 · TPSA 87.3	39.3	0.55	4.0727	-0.9108	0	24.82	500.5	5.50	87.3	2.274	0.00	0.64	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 24.8
T02 T02	45	7 Front 7	D Reject / artefact	Z56175908 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	35.9	0.54	3.0054	-0.8048	2	16.53	365.8	5.09	71.2	2.816	0.07	0.60	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 16.5
T02 T02	46	8 Front 8	D Reject / artefact	Z31238035 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 358.5 · logP 3.43 · TPSA 72.1	48.1	0.61	3.9585	-1.1019	0	29.36	358.5	3.43	72.1	2.499	0.44	0.50	0.78	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 29.4
T02 T02	47	8 Front 8	D Reject / artefact	Z57907392 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 395.5 · logP 3.70 · TPSA 78.5	46.9	0.53	3.8233	-0.9112	0	21.97	395.5	3.70	78.5	2.985	0.41	0.62	0.62	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 22.0
T02 T02	48	8 Front 8	D Reject / artefact	OHD_Babesia_62 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 359.8 · logP 3.08 · TPSA 108.3	47.5	0.62	3.0228	-0.9859	1	18.56	359.8	3.08	108.3	2.374	0.41	0.63	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 18.6
T02 T02	49	9 Front 9	D Reject / artefact	Z49628521 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.3 · logP 0.55 · TPSA 90.8	53.1	0.56	3.9872	-0.9918	0	35.31	331.3	0.55	90.8	3.081	0.68	0.75	0.43	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 35.3
T02 T02	50	9 Front 9	D Reject / artefact	OHD_MV-41 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.5 · logP 0.22 · TPSA 102.7	53.4	0.56	3.9866	-0.9767	0	35.78	365.5	0.22	102.7	3.997	0.73	0.79	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 35.8

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.