Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Silent information regulator 2-related protein 1 (SIR2RP1 / sirtuin-like deacetylase) · T11

Leishmania infantum PDB 5OL0

Why selected: Provides a non-folate target class in kinetoplastids and broadens mechanism diversity in screening.

Targets

each capped at 50 ligands

Best-pose candidates

1048

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

T11

Native Front 1: 1

50 / 1048 shortlisted

Best: ulfkktlib_3143 · score 70.0

Pareto layers observed: 18

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
T11 T11	1	1 Front 1 (non-dominated)	C Suspicious	ulfkktlib_3143 strong docking, well-buried hydrophobics, clean safety profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 218.3 · logP -2.71 · TPSA 53.3	70.0	0.92	0.2912	-1.9420	0	8.14	218.3	-2.71	53.3	4.786	0.84	0.54	0.23	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, geometry warning; 4 clashes; 4 protein contact clashes
T11 T11	2	2 Front 2	D Reject / artefact	Z57170671 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 262.3 · logP 1.95 · TPSA 72.2	58.3	0.67	2.1621	-1.3854	0	7.05	262.3	1.95	72.2	1.533	0.59	0.72	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T11 T11	3	2 Front 2	D Reject / artefact	TC287 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.3 · logP -0.33 · TPSA 98.8	57.1	0.70	1.3613	-1.3437	0	15.82	235.3	-0.33	98.8	3.110	0.76	0.58	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 5 protein contact clashes; moderate strain Δ 15.8
T11 T11	4	2 Front 2	D Reject / artefact	Z27682747 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.58 · TPSA 89.3	57.0	0.68	1.5138	-1.2825	0	8.69	296.4	1.58	89.3	1.830	0.61	0.62	0.90	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T11 T11	5	2 Front 2	D Reject / artefact	ulfkktlib_2667 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 306.2 · logP 3.56 · TPSA 23.5	50.4	0.55	3.7391	-1.3020	0	7.81	306.2	3.56	23.5	2.447	0.47	0.58	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes
T11 T11	6	2 Front 2	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	48.4	0.53	2.6073	-0.9508	0	6.00	318.1	4.52	61.6	2.376	0.40	0.53	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T11 T11	7	3 Front 3	D Reject / artefact	Z46095146 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.3 · logP 2.76 · TPSA 66.8	51.9	0.47	3.5341	-0.9790	0	8.35	268.3	2.76	66.8	2.272	0.59	0.72	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T11 T11	8	3 Front 3	D Reject / artefact	Z275022726 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.4 · logP 3.39 · TPSA 97.9	49.5	0.65	2.8550	-1.0914	0	37.12	333.4	3.39	97.9	3.107	0.44	0.64	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 2 clashes; 4 protein contact clashes; very favorable intra outlier; high strain Δ 37.1
T11 T11	9	3 Front 3	D Reject / artefact	Z53223394 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 312.4 · logP 0.32 · TPSA 118.0	55.3	0.67	1.8361	-1.2718	1	14.72	312.4	0.32	118.0	2.865	0.76	0.62	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; moderate strain Δ 14.7
T11 T11	10	3 Front 3	D Reject / artefact	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.2 · logP 1.99 · TPSA 131.4	51.4	0.60	2.8775	-1.2181	0	9.81	302.2	1.99	131.4	2.545	0.45	0.66	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes
T11 T11	11	3 Front 3	D Reject / artefact	ulfkktlib_188 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.5 · logP 3.68 · TPSA 70.9	50.3	0.60	2.2034	-1.0785	0	13.56	339.5	3.68	70.9	3.125	0.44	0.72	0.70	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 13.6
T11 T11	12	3 Front 3	D Reject / artefact	ulfkktlib_1321 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.8 · logP 3.20 · TPSA 67.2	50.3	0.51	3.3078	-0.9725	0	11.40	341.8	3.20	67.2	2.099	0.44	0.74	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T11 T11	13	3 Front 3	D Reject / artefact	KB_Leish_55 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.8 · logP 4.02 · TPSA 55.6	48.3	0.58	1.8666	-0.9350	2	8.42	339.8	4.02	55.6	2.522	0.44	0.70	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T11 T11	14	4 Front 4	D Reject / artefact	KB_HAT_83 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 0.72 · TPSA 103.1	49.2	0.60	2.0903	-1.0285	0	14.63	325.4	0.72	103.1	3.918	0.58	0.50	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; moderate strain Δ 14.6
T11 T11	15	4 Front 4	D Reject / artefact	Z334929348 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.2 · logP 2.96 · TPSA 92.4	50.2	0.54	3.2805	-1.1436	0	11.56	347.2	2.96	92.4	2.063	0.44	0.67	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes
T11 T11	16	4 Front 4	D Reject / artefact	Z30857987 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.8 · logP 1.89 · TPSA 89.3	45.9	0.58	2.5035	-1.1031	3	9.77	352.8	1.89	89.3	1.746	0.52	0.51	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T11 T11	17	4 Front 4	D Reject / artefact	Z45925616 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 406.9 · logP 5.83 · TPSA 62.2	40.2	0.44	3.6899	-0.8016	0	10.22	406.9	5.83	62.2	2.301	0.03	0.70	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes
T11 T11	18	4 Front 4	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	40.0	0.55	2.8013	-1.0505	1	14.40	314.4	2.49	42.5	2.456	0.41	0.26	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 14.4
T11 T11	19	4 Front 4	D Reject / artefact	OHD_Leishmania_403 Hydrophobic burial looks adequate: 13% exposed (4/30 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 468.7 · logP 6.09 · TPSA 66.8	35.8	0.46	3.0872	-0.6643	4	21.75	468.7	6.09	66.8	5.436	0.14	0.44	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 21.7
T11 T11	20	5 Front 5	D Reject / artefact	TC323 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 291.4 · logP 1.06 · TPSA 85.1	50.4	0.54	3.8878	-1.3262	1	9.86	291.4	1.06	85.1	1.854	0.61	0.58	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes
T11 T11	21	5 Front 5	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	46.5	0.56	2.9713	-1.0567	0	20.48	341.5	2.23	70.9	4.781	0.44	0.68	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 20.5
T11 T11	22	5 Front 5	D Reject / artefact	TC325 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 0.65 · TPSA 86.0	48.4	0.54	3.0526	-1.1388	1	11.32	321.4	0.65	86.0	2.740	0.65	0.47	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T11 T11	23	5 Front 5	D Reject / artefact	Z30857856 well-buried hydrophobics, native-like contacts, 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	50.9	0.55	3.6696	-1.3016	1	13.02	324.4	1.30	89.3	1.933	0.61	0.68	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 12 protein contact clashes; moderate strain Δ 13.0
T11 T11	24	5 Front 5	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 319.4 · logP 2.43 · TPSA 46.0	44.3	0.48	3.0304	-0.8870	0	12.82	319.4	2.43	46.0	4.228	0.44	0.57	0.78	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 12.8
T11 T11	25	5 Front 5	D Reject / artefact	ulfkktlib_1310 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 308.3 · logP 1.95 · TPSA 80.0	37.6	0.45	3.2513	-0.8473	7	10.60	308.3	1.95	80.0	2.211	0.52	0.67	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T11 T11	26	6 Front 6	D Reject / artefact	Z45614029 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.4 · logP 1.27 · TPSA 106.3	53.3	0.53	4.0502	-1.2833	0	17.80	330.4	1.27	106.3	1.716	0.64	0.74	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 10 protein contact clashes; moderate strain Δ 17.8
T11 T11	27	6 Front 6	D Reject / artefact	KB_chagas_203 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.4 · logP 2.99 · TPSA 70.7	48.3	0.48	2.7135	-0.8523	0	14.07	334.4	2.99	70.7	2.479	0.47	0.76	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 14.1
T11 T11	28	6 Front 6	D Reject / artefact	Z56785135 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 272.3 · logP 2.25 · TPSA 73.1	49.3	0.46	4.0050	-1.0770	0	16.12	272.3	2.25	73.1	2.628	0.59	0.70	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 12 protein contact clashes; moderate strain Δ 16.1
T11 T11	29	6 Front 6	D Reject / artefact	Z57906434 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 372.4 · logP 2.94 · TPSA 102.4	45.4	0.52	2.7345	-0.9723	1	12.25	372.4	2.94	102.4	2.206	0.41	0.61	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 12.3
T11 T11	30	6 Front 6	D Reject / artefact	Z27666442 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 440.9 · logP 3.72 · TPSA 98.4	40.9	0.35	5.0198	-0.7871	1	15.29	440.9	3.72	98.4	2.614	0.41	0.64	0.51	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 15.3
T11 T11	31	6 Front 6	D Reject / artefact	TC490 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 394.5 · logP 3.58 · TPSA 92.4	41.6	0.53	2.8406	-0.9185	2	16.35	394.5	3.58	92.4	3.774	0.41	0.56	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 16.3
T11 T11	32	6 Front 6	D Reject / artefact	Z89541367 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.4 · logP 3.22 · TPSA 74.8	39.4	0.27	6.2831	-0.8346	1	12.90	361.4	3.22	74.8	2.697	0.44	0.64	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 16 protein contact clashes; moderate strain Δ 12.9
T11 T11	33	6 Front 6	D Reject / artefact	ulfkktlib_902 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 397.5 · logP 2.44 · TPSA 78.5	37.3	0.37	4.9929	-0.8532	2	16.15	397.5	2.44	78.5	2.329	0.38	0.60	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 16.2
T11 T11	34	6 Front 6	D Reject / artefact	MK217 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.5 · logP 4.61 · TPSA 95.7	36.3	0.36	5.0227	-0.8579	1	14.06	426.5	4.61	95.7	3.566	0.23	0.60	0.53	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 14.1
T11 T11	35	6 Front 6	D Reject / artefact	MK155 Hydrophobic burial looks adequate: 22% exposed (5/23 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 410.5 · logP 4.14 · TPSA 108.8	31.3	0.37	4.5857	-0.8151	5	11.01	410.5	4.14	108.8	3.506	0.30	0.53	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes
T11 T11	36	7 Front 7	D Reject / artefact	Z16042352 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 3.20 · TPSA 61.1	46.3	0.51	4.0924	-1.1998	0	18.62	321.4	3.20	61.1	2.458	0.44	0.62	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 11 protein contact clashes; moderate strain Δ 18.6
T11 T11	37	7 Front 7	D Reject / artefact	Z32269704 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 294.3 · logP 2.17 · TPSA 86.9	47.5	0.51	3.2853	-1.0624	1	18.60	294.3	2.17	86.9	2.057	0.52	0.66	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 18.6
T11 T11	38	7 Front 7	D Reject / artefact	Z27682886 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 308.3 · logP 1.65 · TPSA 89.3	50.1	0.46	4.3334	-1.1636	0	15.81	308.3	1.65	89.3	1.626	0.58	0.72	0.90	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes; moderate strain Δ 15.8
T11 T11	39	7 Front 7	D Reject / artefact	MK65 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.5 · logP 4.01 · TPSA 79.4	43.1	0.52	3.2099	-1.0952	3	20.53	338.5	4.01	79.4	3.189	0.52	0.69	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes; high strain Δ 20.5
T11 T11	40	7 Front 7	D Reject / artefact	Z56174642 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.4 · logP 3.93 · TPSA 70.9	41.3	0.29	6.2753	-0.9379	0	18.14	328.4	3.93	70.9	2.774	0.44	0.70	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 12 protein contact clashes; moderate strain Δ 18.1
T11 T11	41	7 Front 7	D Reject / artefact	Z1213669791 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 462.9 · logP 2.71 · TPSA 124.6	41.5	0.42	4.2633	-0.8011	1	18.81	462.9	2.71	124.6	2.367	0.34	0.62	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 18.8
T11 T11	42	7 Front 7	D Reject / artefact	KB_HAT_57 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.5 · logP 2.56 · TPSA 55.9	39.5	0.48	3.3656	-0.8968	2	19.51	355.5	2.56	55.9	3.292	0.44	0.42	0.84	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 19.5
T11 T11	43	7 Front 7	D Reject / artefact	Z25215898 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 2.95 · TPSA 92.5	40.0	0.44	3.5784	-0.8409	2	15.97	409.5	2.95	92.5	2.203	0.37	0.53	0.63	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 16.0
T11 T11	44	8 Front 8	D Reject / artefact	ulfkktlib_2296 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 267.3 · logP 1.97 · TPSA 66.6	48.4	0.45	4.3481	-1.1315	0	19.30	267.3	1.97	66.6	2.111	0.55	0.72	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; moderate strain Δ 19.3
T11 T11	45	8 Front 8	D Reject / artefact	Z45614013 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 312.4 · logP 1.13 · TPSA 106.3	51.8	0.50	4.2060	-1.2734	0	18.15	312.4	1.13	106.3	1.643	0.64	0.72	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 12 protein contact clashes; moderate strain Δ 18.1
T11 T11	46	8 Front 8	D Reject / artefact	Z73416904 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 442.5 · logP 0.80 · TPSA 121.5	46.0	0.38	5.2788	-0.9014	1	18.53	442.5	0.80	121.5	2.271	0.58	0.75	0.58	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 18.5
T11 T11	47	8 Front 8	D Reject / artefact	Z123660746 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.4 · logP 1.69 · TPSA 95.7	43.7	0.29	6.4115	-0.9709	0	18.27	360.4	1.69	95.7	1.798	0.61	0.56	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 14 protein contact clashes; moderate strain Δ 18.3
T11 T11	48	9 Front 9	D Reject / artefact	ulfkktlib_626 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 343.5 · logP 1.71 · TPSA 110.9	47.0	0.50	3.9899	-1.1962	1	21.87	343.5	1.71	110.9	2.415	0.58	0.68	0.79	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 21.9
T11 T11	49	9 Front 9	D Reject / artefact	KB_HAT_128 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.4 · logP 2.93 · TPSA 86.0	43.9	0.41	5.6980	-1.2673	0	21.05	299.4	2.93	86.0	2.344	0.52	0.55	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 15 protein contact clashes; high strain Δ 21.1
T11 T11	50	9 Front 9	D Reject / artefact	KB_chagas_187 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 342.9 · logP 2.84 · TPSA 42.4	42.9	0.47	2.5429	-0.8093	0	19.41	342.9	2.84	42.4	4.390	0.44	0.62	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 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

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.