Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Pteridine reductase 1 (PTR1) · T04

Leishmania major PDB 7PXX

Why selected: Important companion target in antiparasitic folate-pathway design because PTR1 can rescue DHFR inhibition.

Targets

each capped at 50 ligands

Best-pose candidates

1107

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

T04

Native Front 1: 7

50 / 1107 shortlisted

Best: ulfkktlib_1716 · score 58.9

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
T04 T04	1	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_1716 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 171.2 · logP 1.73 · TPSA 51.8	58.9	0.77	2.1852	-1.9385	0	4.28	171.2	1.73	51.8	1.759	0.59	0.55	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T04 T04	2	1 Front 1 (non-dominated)	D Reject / artefact	Z29885101 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 207.2 · logP 0.96 · TPSA 47.6	58.2	0.79	0.9593	-1.6489	0	5.53	207.2	0.96	47.6	2.426	0.67	0.39	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T04 T04	3	1 Front 1 (non-dominated)	D Reject / artefact	TC345 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 222.2 · logP -0.19 · TPSA 107.0	58.2	0.90	0.6406	-1.9285	1	9.23	222.2	-0.19	107.0	3.167	0.76	0.53	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T04 T04	4	1 Front 1 (non-dominated)	D Reject / artefact	Z27167190 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.4 · logP 3.73 · TPSA 74.2	55.8	0.70	1.9509	-1.2942	0	13.31	298.4	3.73	74.2	2.692	0.55	0.54	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 13.3
T04 T04	5	1 Front 1 (non-dominated)	D Reject / artefact	Z1083211952 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 258.7 · logP 4.17 · TPSA 33.4	53.2	0.65	1.5326	-1.2294	0	5.10	258.7	4.17	33.4	2.365	0.55	0.41	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T04 T04	6	1 Front 1 (non-dominated)	D Reject / artefact	Z790344744 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 220.3 · logP 2.42 · TPSA 45.8	53.0	0.80	0.3188	-1.5365	1	6.28	220.3	2.42	45.8	2.596	0.59	0.47	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes
T04 T04	7	1 Front 1 (non-dominated)	D Reject / artefact	Z266758736 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 2.61 · TPSA 83.1	47.2	0.50	3.5582	-0.9557	0	14.33	322.4	2.61	83.1	3.145	0.41	0.50	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; very favorable intra outlier; moderate strain Δ 14.3
T04 T04	8	2 Front 2	D Reject / artefact	Z361880710 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 198.3 · logP 2.32 · TPSA 38.9	55.6	0.73	1.0529	-1.5250	0	4.40	198.3	2.32	38.9	2.180	0.59	0.47	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T04 T04	9	2 Front 2	D Reject / artefact	NMT-TY0180 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 276.3 · logP -0.21 · TPSA 110.9	54.7	0.57	3.4992	-1.3011	0	19.59	276.3	-0.21	110.9	3.868	0.76	0.59	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 19.6
T04 T04	10	2 Front 2	D Reject / artefact	Z55176258 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.3 · logP 3.91 · TPSA 24.9	53.8	0.69	1.3670	-1.3749	0	8.63	240.3	3.91	24.9	1.616	0.55	0.37	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T04 T04	11	2 Front 2	D Reject / artefact	ulfkktlib_3115 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 232.3 · logP -0.99 · TPSA 107.7	51.7	0.74	2.4391	-1.7656	1	26.80	232.3	-0.99	107.7	3.425	0.81	0.65	0.31	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 26.8
T04 T04	12	2 Front 2	D Reject / artefact	Z31216107 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.3 · logP 3.24 · TPSA 37.8	51.1	0.60	1.9397	-1.2191	0	8.49	235.3	3.24	37.8	1.836	0.55	0.37	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T04 T04	13	3 Front 3	C Suspicious	Z18450996 well-buried hydrophobics, reasonable synthesis profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 265.3 · logP 1.81 · TPSA 68.5	58.8	0.62	1.3874	-1.2051	0	17.39	265.3	1.81	68.5	2.002	0.59	0.47	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 1 clash; 6 protein contact clashes; moderate strain Δ 17.4
T04 T04	14	3 Front 3	D Reject / artefact	Z49925716 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.1 · logP 3.62 · TPSA 50.2	51.2	0.61	1.8781	-1.2310	0	9.89	281.1	3.62	50.2	2.354	0.59	0.37	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T04 T04	15	3 Front 3	D Reject / artefact	Z19654250 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.5 · logP 3.79 · TPSA 54.9	50.5	0.69	1.3799	-1.3452	0	14.70	321.5	3.79	54.9	2.096	0.44	0.43	0.74	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 14.7
T04 T04	16	3 Front 3	D Reject / artefact	Z1069312128 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 190.2 · logP 1.03 · TPSA 62.0	50.1	0.63	2.0156	-1.4554	1	6.67	190.2	1.03	62.0	2.479	0.67	0.50	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes
T04 T04	17	3 Front 3	D Reject / artefact	Z45884652 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 314.4 · logP 2.49 · TPSA 42.5	48.6	0.69	1.5717	-1.3458	0	7.41	314.4	2.49	42.5	2.456	0.41	0.43	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T04 T04	18	3 Front 3	D Reject / artefact	Z85501289 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 2.59 · TPSA 71.1	44.9	0.46	3.4529	-1.0784	0	7.33	325.4	2.59	71.1	1.767	0.44	0.36	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes
T04 T04	19	4 Front 4	D Reject / artefact	ulfkktlib_1146 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 238.3 · logP 1.54 · TPSA 73.3	53.6	0.69	1.9414	-1.5429	0	15.79	238.3	1.54	73.3	2.323	0.58	0.55	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 15.8
T04 T04	20	4 Front 4	D Reject / artefact	ulfkktlib_1070 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.2 · logP 1.89 · TPSA 58.4	50.1	0.62	1.8683	-1.2563	0	12.36	310.2	1.89	58.4	2.766	0.59	0.35	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 12.4
T04 T04	21	4 Front 4	D Reject / artefact	Z25108145 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.8 · logP 3.23 · TPSA 54.9	52.5	0.68	1.7746	-1.4208	0	18.27	299.8	3.23	54.9	2.189	0.59	0.45	0.88	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 18.3
T04 T04	22	4 Front 4	D Reject / artefact	Z56040674 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.3 · logP 2.24 · TPSA 55.1	48.2	0.62	1.6967	-1.2912	0	9.18	240.3	2.24	55.1	1.488	0.52	0.36	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T04 T04	23	4 Front 4	D Reject / artefact	Z31122017 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.4 · logP 2.94 · TPSA 56.3	48.7	0.53	3.3295	-1.3232	0	8.44	299.4	2.94	56.3	2.837	0.55	0.47	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T04 T04	24	4 Front 4	D Reject / artefact	Z86240607 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 258.3 · logP 3.00 · TPSA 42.7	47.9	0.66	1.4984	-1.3054	1	10.22	258.3	3.00	42.7	2.162	0.55	0.43	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T04 T04	25	4 Front 4	D Reject / artefact	Z30199727 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.3 · logP 3.48 · TPSA 42.0	49.1	0.53	2.6821	-1.1891	0	8.06	268.3	3.48	42.0	1.597	0.55	0.37	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T04 T04	26	5 Front 5	D Reject / artefact	ulfkktlib_1020 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 245.3 · logP 1.10 · TPSA 67.2	55.2	0.61	1.6005	-1.2057	0	11.12	245.3	1.10	67.2	2.151	0.67	0.62	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T04 T04	27	5 Front 5	D Reject / artefact	Z49719002 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.7 · logP 1.69 · TPSA 110.9	51.2	0.61	3.5682	-1.5944	0	16.03	280.7	1.69	110.9	2.708	0.55	0.53	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; moderate strain Δ 16.0
T04 T04	28	5 Front 5	D Reject / artefact	Z30857856 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.30 · TPSA 89.3	52.0	0.67	0.9006	-1.1459	0	21.64	324.4	1.30	89.3	1.933	0.61	0.43	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; high strain Δ 21.6
T04 T04	29	5 Front 5	D Reject / artefact	Z21485324 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 294.3 · logP 3.30 · TPSA 75.6	48.3	0.56	1.8991	-1.0767	0	10.55	294.3	3.30	75.6	2.240	0.52	0.41	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T04 T04	30	5 Front 5	D Reject / artefact	Z19047271 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.5 · logP 4.25 · TPSA 47.0	48.3	0.61	0.9441	-1.0021	0	14.44	321.5	4.25	47.0	2.690	0.47	0.43	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; moderate strain Δ 14.4
T04 T04	31	5 Front 5	D Reject / artefact	Z56757587 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.1 · logP 4.52 · TPSA 61.6	46.6	0.52	2.8623	-1.1850	0	10.27	318.1	4.52	61.6	2.376	0.40	0.50	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes
T04 T04	32	5 Front 5	D Reject / artefact	Z29325821 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 317.4 · logP 4.02 · TPSA 54.9	45.0	0.69	0.9375	-1.2452	1	17.05	317.4	4.02	54.9	2.204	0.44	0.43	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; moderate strain Δ 17.1
T04 T04	33	6 Front 6	D Reject / artefact	ulfkktlib_3620 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.7 · logP -0.29 · TPSA 86.1	50.8	0.65	2.4711	-1.5630	0	24.45	240.7	-0.29	86.1	4.429	0.76	0.39	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 24.4
T04 T04	34	6 Front 6	D Reject / artefact	Z45956756 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 263.3 · logP 3.82 · TPSA 53.4	49.2	0.59	1.6242	-1.1858	0	9.43	263.3	3.82	53.4	2.238	0.55	0.41	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes
T04 T04	35	6 Front 6	D Reject / artefact	OHD_Babesia_38 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 273.7 · logP 3.53 · TPSA 60.9	48.5	0.60	2.4370	-1.3395	0	20.50	273.7	3.53	60.9	2.073	0.55	0.37	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 20.5
T04 T04	36	6 Front 6	D Reject / artefact	ulfkktlib_1142 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 223.2 · logP 1.96 · TPSA 47.3	49.2	0.60	3.1269	-1.5542	0	15.79	223.2	1.96	47.3	2.222	0.55	0.41	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; moderate strain Δ 15.8
T04 T04	37	6 Front 6	D Reject / artefact	TC357 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.3 · logP 0.61 · TPSA 85.0	46.4	0.60	2.8243	-1.4921	1	14.86	264.3	0.61	85.0	2.772	0.61	0.53	0.83	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 14.9
T04 T04	38	6 Front 6	D Reject / artefact	Z56776366 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.8 · logP 4.52 · TPSA 37.9	44.3	0.50	2.9061	-1.1507	0	11.40	304.8	4.52	37.9	1.909	0.37	0.41	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T04 T04	39	6 Front 6	D Reject / artefact	Z21488718 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 294.3 · logP 3.30 · TPSA 75.6	46.3	0.44	3.5067	-1.1173	0	7.27	294.3	3.30	75.6	2.188	0.52	0.47	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes
T04 T04	40	7 Front 7	D Reject / artefact	Z56786752 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 269.2 · logP -1.00 · TPSA 119.3	55.1	0.55	2.4463	-1.1862	0	15.65	269.2	-1.00	119.3	3.794	0.90	0.62	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 15.7
T04 T04	41	7 Front 7	D Reject / artefact	KB_Leish_102 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 309.4 · logP 2.98 · TPSA 49.7	47.4	0.60	1.6225	-1.1087	0	15.11	309.4	2.98	49.7	2.941	0.44	0.50	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; moderate strain Δ 15.1
T04 T04	42	7 Front 7	D Reject / artefact	ulfkktlib_3501 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 232.7 · logP 2.58 · TPSA 50.2	51.1	0.62	3.6926	-1.7536	0	25.17	232.7	2.58	50.2	2.124	0.59	0.56	0.65	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 25.2
T04 T04	43	7 Front 7	D Reject / artefact	Z51800409 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 312.4 · logP 2.65 · TPSA 71.2	45.8	0.50	2.2549	-0.9754	0	13.30	312.4	2.65	71.2	2.228	0.47	0.47	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 13.3
T04 T04	44	7 Front 7	D Reject / artefact	Z115639322 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.8 · logP 3.75 · TPSA 59.1	44.5	0.46	3.1810	-1.0827	0	15.99	324.8	3.75	59.1	2.121	0.44	0.48	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 16.0
T04 T04	45	7 Front 7	D Reject / artefact	ulfkktlib_1318 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 307.4 · logP 2.55 · TPSA 67.2	46.0	0.46	2.9867	-0.9998	0	14.45	307.4	2.55	67.2	2.031	0.44	0.60	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 14.4
T04 T04	46	7 Front 7	D Reject / artefact	Z30200182 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 312.4 · logP 3.07 · TPSA 60.5	43.8	0.44	3.9852	-1.1813	0	9.65	312.4	3.07	60.5	2.483	0.44	0.43	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes
T04 T04	47	8 Front 8	D Reject / artefact	ulfkktlib_350 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 210.3 · logP 0.40 · TPSA 60.3	56.4	0.59	1.9496	-1.3308	0	27.87	210.3	0.40	60.3	4.246	0.71	0.53	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 27.9
T04 T04	48	8 Front 8	D Reject / artefact	Z25107406 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 0.36 · TPSA 123.7	47.7	0.57	2.9271	-1.3408	1	18.00	327.4	0.36	123.7	2.702	0.70	0.56	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 8 protein contact clashes; moderate strain Δ 18.0
T04 T04	49	8 Front 8	D Reject / artefact	Z56841578 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.5 · logP 1.86 · TPSA 55.4	47.6	0.53	2.5214	-1.1403	0	16.70	331.5	1.86	55.4	2.910	0.59	0.47	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; moderate strain Δ 16.7
T04 T04	50	8 Front 8	D Reject / artefact	OHD_TC1_72 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 385.7 · logP 2.40 · TPSA 46.4	45.7	0.57	1.9115	-1.0899	0	18.12	385.7	2.40	46.4	4.217	0.47	0.50	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 18.1

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.