Ligand prioritization

Experiment

Target

Include excluded

39 shortlisted rows 1 targets

Priority cache is ready

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Type B ribose-5-phosphate isomerase (RpiB) · T10

Leishmania infantum PDB 6FXW

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

1372

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 39

Metrics coverage

Done 0

Pending 0 · Failed 0 · Missing 39

Diversity shortlist

Novelty 0.45

High novelty 39 · Close analogs 0

T10

Native Front 1: 9

39 / 1372 shortlisted

Best: ulfkktlib_1018 · score 72.0

Pareto layers observed: 13

Metrics: done 0 · pending 0 · failed 0 · missing 39

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
T10 T10	1	1 Front 1 (non-dominated)	C Suspicious	ulfkktlib_1018 strong docking, well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 183.2 · logP -0.20 · TPSA 67.2	72.0	0.82	0.9292	-1.7805	4	6.30	183.2	-0.20	67.2	2.658	0.80	0.84	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	8 protein contact clashes
T10 T10	2	1 Front 1 (non-dominated)	D Reject / artefact	Z45415565 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 201.2 · logP 0.73 · TPSA 69.4	63.1	0.76	1.8945	-1.7050	0	10.35	201.2	0.73	69.4	1.503	0.67	0.74	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes
T10 T10	3	1 Front 1 (non-dominated)	D Reject / artefact	TC319 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 168.1 · logP 0.72 · TPSA 77.8	63.2	0.85	1.0998	-1.9696	2	16.98	168.1	0.72	77.8	1.974	0.64	0.81	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 17.0
T10 T10	4	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_3498 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 170.1 · logP -0.70 · TPSA 110.6	62.5	0.74	2.9416	-1.8542	0	15.87	170.1	-0.70	110.6	3.967	0.73	0.86	0.20	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 11 protein contact clashes; moderate strain Δ 15.9
T10 T10	8	1 Front 1 (non-dominated)	C Suspicious	6FXW well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 258.1 · logP -2.39 · TPSA 164.1	45.4	0.00	-	-	2	-	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
T10 T10	10	2 Front 2	D Reject / artefact	Z371324110 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 215.3 · logP 1.12 · TPSA 69.4	61.1	0.72	2.2209	-1.5987	1	15.56	215.3	1.12	69.4	1.577	0.67	0.82	0.82	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 15.6
T10 T10	11	2 Front 2	D Reject / artefact	Z49940441 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 260.3 · logP 2.81 · TPSA 61.7	52.1	0.60	2.5869	-0.9992	3	14.86	260.3	2.81	61.7	2.070	0.59	0.54	0.65	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 14.9
T10 T10	12	2 Front 2	D Reject / artefact	Z49646854 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 407.3 · logP 4.08 · TPSA 58.5	45.2	0.50	5.3517	-1.0627	1	27.55	407.3	4.08	58.5	2.443	0.29	0.64	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 27.5
T10 T10	18	3 Front 3	D Reject / artefact	Z1741976376 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 179.2 · logP 0.69 · TPSA 99.2	57.2	0.71	2.5209	-1.7129	1	19.55	179.2	0.69	99.2	2.690	0.61	0.83	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 9 protein contact clashes; moderate strain Δ 19.6
T10 T10	19	3 Front 3	D Reject / artefact	ulfkktlib_2311 well-buried hydrophobics, native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.2 · logP 0.15 · TPSA 86.9	55.8	0.53	3.7940	-1.0447	1	17.23	235.2	0.15	86.9	2.453	0.76	0.77	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 11 protein contact clashes; moderate strain Δ 17.2
T10 T10	20	3 Front 3	D Reject / artefact	Z31223999 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.5 · logP 5.03 · TPSA 37.8	47.5	0.63	2.7618	-1.0214	5	14.54	329.5	5.03	37.8	2.325	0.25	0.66	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 14.5
T10 T10	21	3 Front 3	D Reject / artefact	Z44831334 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.4 · logP 3.31 · TPSA 106.3	47.7	0.47	4.3247	-0.6923	2	18.71	374.4	3.31	106.3	2.214	0.37	0.78	0.39	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 18.7
T10 T10	22	3 Front 3	D Reject / artefact	Z56775484 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.5 · logP 3.67 · TPSA 96.4	40.3	0.34	6.8875	-0.7758	0	51.41	412.5	3.67	96.4	2.636	0.37	0.66	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 51.4
T10 T10	24	4 Front 4	D Reject / artefact	NMT-TY0429 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 256.3 · logP -0.39 · TPSA 127.6	54.4	0.52	5.1122	-1.2564	1	38.51	256.3	-0.39	127.6	2.067	0.73	0.82	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 12 protein contact clashes; high strain Δ 38.5
T10 T10	25	4 Front 4	D Reject / artefact	Z56891526 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 279.3 · logP 1.39 · TPSA 90.3	50.4	0.61	2.5444	-1.0201	6	22.10	279.3	1.39	90.3	3.061	0.64	0.64	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 22.1
T10 T10	26	4 Front 4	D Reject / artefact	ulfkktlib_2852 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 285.3 · logP 1.17 · TPSA 101.4	51.3	0.60	3.0927	-1.0921	8	10.92	285.3	1.17	101.4	2.650	0.61	0.77	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
T10 T10	27	4 Front 4	D Reject / artefact	Z19703650 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 275.3 · logP 1.46 · TPSA 88.8	50.8	0.66	3.1668	-1.3898	10	16.87	275.3	1.46	88.8	1.864	0.64	0.63	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T10 T10	28	4 Front 4	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 2.28 · TPSA 75.3	49.9	0.56	3.9809	-1.2015	1	26.71	272.3	2.28	75.3	3.239	0.55	0.74	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 11 protein contact clashes; high strain Δ 26.7
T10 T10	29	4 Front 4	D Reject / artefact	Z46032353 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 284.3 · logP 3.31 · TPSA 55.8	49.3	0.45	4.8390	-0.8100	5	18.54	284.3	3.31	55.8	1.884	0.59	0.73	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 18.5
T10 T10	30	4 Front 4	D Reject / artefact	Z45524497 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.4 · logP 1.96 · TPSA 68.3	51.9	0.59	3.6032	-1.1369	6	20.60	292.4	1.96	68.3	1.771	0.55	0.78	0.88	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 20.6
T10 T10	31	4 Front 4	D Reject / artefact	Z49549408 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 278.7 · logP 2.90 · TPSA 85.1	48.4	0.63	2.4626	-1.1174	7	22.81	278.7	2.90	85.1	2.263	0.52	0.63	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 22.8
T10 T10	32	4 Front 4	D Reject / artefact	NMT-TY1027 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 306.3 · logP 0.97 · TPSA 104.3	50.3	0.43	6.4414	-1.1247	1	35.25	306.3	0.97	104.3	2.690	0.64	0.82	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 35.3
T10 T10	33	4 Front 4	D Reject / artefact	Z49547116 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.1 · logP 2.86 · TPSA 74.6	47.1	0.53	4.4182	-1.0602	8	7.92	310.1	2.86	74.6	2.236	0.47	0.65	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 12 protein contact clashes
T10 T10	34	4 Front 4	D Reject / artefact	Z49712358 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 277.3 · logP 3.78 · TPSA 57.5	47.2	0.54	4.7957	-1.1341	8	24.64	277.3	3.78	57.5	2.113	0.55	0.59	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 24.6
T10 T10	35	4 Front 4	D Reject / artefact	Z25218864 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.4 · logP 2.60 · TPSA 101.1	44.9	0.54	5.7068	-1.0462	14	27.25	398.4	2.60	101.1	2.478	0.41	0.88	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 27.3
T10 T10	36	4 Front 4	D Reject / artefact	OHD_Leishmania_259 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 286.3 · logP 3.07 · TPSA 91.5	43.4	0.64	3.1438	-1.2567	9	17.48	286.3	3.07	91.5	2.515	0.27	0.79	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 17.5
T10 T10	37	4 Front 4	D Reject / artefact	Z46033738 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.3 · logP 3.93 · TPSA 57.5	41.1	0.55	2.7692	-0.7901	13	8.98	292.3	3.93	57.5	2.282	0.59	0.27	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T10 T10	38	4 Front 4	D Reject / artefact	MK6 100% of hydrophobic surface is solvent-exposed (21/21 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.4 · logP 4.49 · TPSA 58.9	34.1	0.56	2.9876	-0.8010	21	12.60	340.4	4.49	58.9	3.367	0.51	0.29	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 12.6
T10 T10	39	5 Front 5	D Reject / artefact	Z56792679 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 283.3 · logP 2.99 · TPSA 79.9	49.8	0.56	3.4725	-1.0031	8	15.06	283.3	2.99	79.9	2.289	0.52	0.85	0.57	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 15.1
T10 T10	40	5 Front 5	D Reject / artefact	Z18922445 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 288.3 · logP 2.95 · TPSA 44.8	48.9	0.53	4.4470	-1.0766	8	11.96	288.3	2.95	44.8	1.857	0.59	0.66	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes
T10 T10	41	5 Front 5	D Reject / artefact	Z381095742 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 263.3 · logP 1.91 · TPSA 69.4	52.4	0.58	3.7773	-1.2257	7	19.85	263.3	1.91	69.4	1.456	0.59	0.83	0.92	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 19.8
T10 T10	42	5 Front 5	D Reject / artefact	Z49615969 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP 3.28 · TPSA 61.7	48.8	0.59	3.6420	-1.2287	11	18.21	282.3	3.28	61.7	1.832	0.59	0.81	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T10 T10	43	5 Front 5	D Reject / artefact	OHD_TbNat_2 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.4 · logP 3.91 · TPSA 98.0	44.9	0.55	3.9470	-0.9828	13	14.98	340.4	3.91	98.0	2.661	0.52	0.76	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 15.0
T10 T10	44	5 Front 5	D Reject / artefact	Z56932065 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 376.5 · logP 1.67 · TPSA 92.0	46.4	0.61	2.7968	-1.0296	7	33.49	376.5	1.67	92.0	3.622	0.55	0.63	0.41	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 33.5
T10 T10	45	5 Front 5	D Reject / artefact	Z49615787 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 276.2 · logP 1.55 · TPSA 115.1	46.9	0.51	5.6907	-1.3518	6	52.55	276.2	1.55	115.1	2.599	0.61	0.82	0.58	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 52.5
T10 T10	46	5 Front 5	D Reject / artefact	Z49907521 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 3.81 · TPSA 62.5	44.3	0.59	3.1805	-1.0224	10	30.27	325.4	3.81	62.5	2.497	0.44	0.69	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 30.3
T10 T10	47	5 Front 5	D Reject / artefact	OHD_TbNat_137 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.4 · logP 1.99 · TPSA 102.3	42.4	0.51	4.5557	-0.9098	14	13.49	374.4	1.99	102.3	4.146	0.55	0.73	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 13.5
T10 T10	49	5 Front 5	D Reject / artefact	Z49638306 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.4 · logP 3.86 · TPSA 107.7	39.2	0.30	7.3664	-0.6298	9	15.33	398.4	3.86	107.7	2.354	0.41	0.73	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 15 protein contact clashes; moderate strain Δ 15.3
T10 T10	50	6 Front 6	D Reject / artefact	ulfkktlib_491 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 285.3 · logP 0.89 · TPSA 94.2	49.6	0.48	5.9010	-1.2052	7	21.08	285.3	0.89	94.2	2.014	0.64	0.84	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 15 protein contact clashes; high strain Δ 21.1

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.