Ligand prioritization

Experiment

Target

Include excluded

38 shortlisted rows 1 targets

Priority cache is ready

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Ornithine decarboxylase (ODC) · T13

Trypanosoma brucei PDB 1F3T

Why selected: Validated antitrypanosomal target linked to polyamine metabolism and eflornithine-era target biology.

Targets

each capped at 50 ligands

Best-pose candidates

1378

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 38

Metrics coverage

Done 0

Pending 0 · Failed 0 · Missing 38

Diversity shortlist

Novelty 0.45

High novelty 38 · Close analogs 0

T13

Native Front 1: 4

38 / 1378 shortlisted

Best: ulfkktlib_1088 · score 73.6

Pareto layers observed: 15

Metrics: done 0 · pending 0 · failed 0 · missing 38

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
T13 T13	1	1 Front 1 (non-dominated)	C Suspicious	ulfkktlib_1088 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 156.2 · logP -1.11 · TPSA 93.6	73.6	0.93	-0.3176	-2.5139	1	19.01	156.2	-1.11	93.6	3.758	0.90	0.60	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	5 protein contact clashes; moderate strain Δ 19.0
T13 T13	2	1 Front 1 (non-dominated)	D Reject / artefact	TC89 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.6 · logP 3.56 · TPSA 91.4	48.7	0.45	4.3687	-0.7445	3	25.37	429.6	3.56	91.4	4.540	0.52	0.50	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 25.4
T13 T13	3	1 Front 1 (non-dominated)	D Reject / artefact	OHD_ACDS_26 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 434.2 · logP 4.55 · TPSA 59.2	47.4	0.66	1.1062	-1.1761	0	10.57	434.2	4.55	59.2	2.985	0.18	0.55	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T13 T13	5	2 Front 2	D Reject / artefact	NMT-TY0555 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.3 · logP -0.68 · TPSA 170.0	52.0	0.61	3.3720	-1.4439	0	36.35	296.3	-0.68	170.0	2.520	0.66	0.63	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 36.4
T13 T13	6	2 Front 2	D Reject / artefact	Z57183373 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 286.2 · logP 2.28 · TPSA 111.1	50.9	0.57	3.3145	-1.2530	0	21.02	286.2	2.28	111.1	2.375	0.49	0.62	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 21.0
T13 T13	7	2 Front 2	D Reject / artefact	KB_Leish_114 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 443.5 · logP 2.83 · TPSA 114.3	46.0	0.46	6.3079	-0.8256	0	33.17	443.5	2.83	114.3	3.575	0.37	0.64	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; very favorable intra outlier; high strain Δ 33.2
T13 T13	11	2 Front 2	D Reject / artefact	Z1213671973 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 472.9 · logP 5.69 · TPSA 120.3	37.1	0.43	6.4504	-0.7814	1	14.97	472.9	5.69	120.3	2.436	0.00	0.46	0.26	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 15.0
T13 T13	13	3 Front 3	D Reject / artefact	Z56911531 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 348.4 · logP 0.89 · TPSA 92.0	49.9	0.61	2.0036	-1.1581	1	25.09	348.4	0.89	92.0	3.601	0.58	0.57	0.42	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 25.1
T13 T13	14	3 Front 3	D Reject / artefact	KB_HAT_116 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 418.3 · logP 2.94 · TPSA 99.2	48.0	0.49	5.1868	-1.0577	0	21.93	418.3	2.94	99.2	2.795	0.41	0.67	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 21.9
T13 T13	15	3 Front 3	D Reject / artefact	OHD_Leishmania_93 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 288.3 · logP -0.67 · TPSA 63.4	47.2	0.50	2.3060	-0.7939	2	14.48	288.3	-0.67	63.4	5.289	0.84	0.36	0.55	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 14.5
T13 T13	16	3 Front 3	D Reject / artefact	ulfkktlib_1087 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 246.3 · logP 0.55 · TPSA 82.6	53.3	0.67	2.6772	-1.6666	2	33.67	246.3	0.55	82.6	2.791	0.68	0.71	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 33.7
T13 T13	17	3 Front 3	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	42.6	0.58	2.5782	-1.1662	2	9.16	401.3	4.84	55.2	3.101	0.18	0.60	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T13 T13	18	3 Front 3	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.2 · logP 5.05 · TPSA 57.6	46.0	0.60	2.2007	-1.1523	1	13.37	344.2	5.05	57.6	2.481	0.25	0.59	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 13.4
T13 T13	19	3 Front 3	D Reject / artefact	ulfkktlib_188 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	40.7	0.61	2.0091	-1.1238	6	19.96	339.5	3.68	70.9	3.125	0.44	0.53	0.70	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 20.0
T13 T13	21	3 Front 3	D Reject / artefact	OHD_Babesia_43 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 487.8 · logP 6.43 · TPSA 71.5	35.0	0.39	5.3787	-0.6987	1	16.91	487.8	6.43	71.5	2.773	0.00	0.53	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T13 T13	23	3 Front 3	D Reject / artefact	Z56838410 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 404.5 · logP 4.07 · TPSA 69.6	32.1	0.51	3.3580	-0.8982	6	18.25	404.5	4.07	69.6	2.311	0.16	0.48	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T13 T13	24	3 Front 3	D Reject / artefact	Z56932065 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 375.5 · logP 3.59 · TPSA 90.3	37.2	0.51	3.1658	-0.8069	5	27.72	375.5	3.59	90.3	3.031	0.41	0.32	0.48	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 27.7
T13 T13	25	4 Front 4	D Reject / artefact	Z19651549 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 301.3 · logP 3.21 · TPSA 83.6	46.9	0.50	3.9924	-1.0892	2	15.95	301.3	3.21	83.6	2.149	0.52	0.59	0.44	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 15.9
T13 T13	26	4 Front 4	D Reject / artefact	Z49732247 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 311.3 · logP 1.70 · TPSA 107.9	45.5	0.52	2.5582	-0.9319	1	16.47	311.3	1.70	107.9	2.498	0.55	0.29	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 16.5
T13 T13	27	4 Front 4	D Reject / artefact	Z56891526 clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP -0.53 · TPSA 92.0	46.9	0.56	3.0054	-1.1012	5	30.65	280.3	-0.53	92.0	3.788	0.78	0.57	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 30.7
T13 T13	28	4 Front 4	D Reject / artefact	MK2 Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 454.5 · logP 2.76 · TPSA 128.1	35.5	0.47	3.4981	-0.6842	6	21.12	454.5	2.76	128.1	3.350	0.34	0.53	0.26	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 21.1
T13 T13	29	4 Front 4	D Reject / artefact	NMT-TY0623 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.5 · logP 2.54 · TPSA 144.0	39.7	0.50	4.2171	-0.9467	0	31.48	429.5	2.54	144.0	2.679	0.22	0.50	0.26	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 31.5
T13 T13	30	4 Front 4	D Reject / artefact	OHD_TbNat_133 50% of hydrophobic surface appears solvent-exposed (9/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.3 · logP 2.08 · TPSA 106.2	35.9	0.48	3.8144	-0.9251	9	14.93	344.3	2.08	106.2	4.172	0.55	0.63	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 14.9
T13 T13	33	4 Front 4	D Reject / artefact	KB_Leish_46 42% of hydrophobic surface appears solvent-exposed (10/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 477.4 · logP 5.03 · TPSA 71.0	23.0	0.44	3.5835	-0.6547	10	15.65	477.4	5.03	71.0	3.448	0.00	0.51	0.65	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 15.6
T13 T13	34	5 Front 5	D Reject / artefact	Z56853835 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.9 · logP 4.99 · TPSA 42.8	45.1	0.51	3.3165	-1.0367	1	20.07	337.9	4.99	42.8	2.359	0.40	0.54	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 20.1
T13 T13	35	5 Front 5	D Reject / artefact	KB_Leish_178 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 492.0 · logP 3.06 · TPSA 85.9	42.9	0.48	4.3219	-0.8303	0	30.52	492.0	3.06	85.9	2.190	0.26	0.54	0.67	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 30.5
T13 T13	36	5 Front 5	D Reject / artefact	KB_HAT_108 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 424.3 · logP 2.94 · TPSA 113.2	45.3	0.46	4.8711	-1.0377	1	18.75	424.3	2.94	113.2	2.542	0.41	0.65	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 18.8
T13 T13	37	5 Front 5	D Reject / artefact	OHD_MAC_38 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 393.8 · logP 4.40 · TPSA 88.0	40.7	0.36	7.1093	-0.9529	0	25.28	393.8	4.40	88.0	2.507	0.22	0.71	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 14 protein contact clashes; high strain Δ 25.3
T13 T13	38	5 Front 5	D Reject / artefact	NMT-TY0655 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 431.5 · logP 2.70 · TPSA 145.0	37.7	0.49	4.3710	-0.9495	0	32.92	431.5	2.70	145.0	3.080	0.22	0.39	0.16	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 32.9
T13 T13	42	6 Front 6	D Reject / artefact	Z57387493 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 315.4 · logP 3.47 · TPSA 55.6	47.2	0.48	5.2095	-1.2053	1	24.52	315.4	3.47	55.6	1.959	0.44	0.73	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 24.5
T13 T13	43	6 Front 6	D Reject / artefact	NMT-TY0661 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 0.83 · TPSA 136.3	47.9	0.50	4.2807	-1.1447	1	33.95	337.4	0.83	136.3	2.244	0.61	0.58	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; high strain Δ 33.9
T13 T13	44	6 Front 6	D Reject / artefact	Z49597668 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.9 · logP 3.87 · TPSA 104.0	40.9	0.38	7.6201	-0.9638	2	32.52	414.9	3.87	104.0	2.415	0.37	0.63	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 32.5
T13 T13	45	6 Front 6	D Reject / artefact	Z49724748 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 425.3 · logP 3.43 · TPSA 102.2	39.4	0.50	4.0968	-0.9984	4	32.96	425.3	3.43	102.2	2.662	0.41	0.49	0.25	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 33.0
T13 T13	46	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 440.5 · logP 2.98 · TPSA 82.6	39.5	0.32	7.2227	-0.7224	1	29.49	440.5	2.98	82.6	1.991	0.37	0.51	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 29.5
T13 T13	47	6 Front 6	D Reject / artefact	OHD_MAC_34 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 407.8 · logP 3.67 · TPSA 128.4	40.7	0.35	7.1846	-0.9244	1	25.94	407.8	3.67	128.4	2.677	0.34	0.68	0.22	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 15 protein contact clashes; high strain Δ 25.9
T13 T13	48	7 Front 7	D Reject / artefact	TC426 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 351.4 · logP 0.96 · TPSA 138.7	44.2	0.48	4.4457	-1.0956	1	38.55	351.4	0.96	138.7	2.763	0.54	0.54	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 38.6
T13 T13	49	7 Front 7	D Reject / artefact	MK132 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 403.4 · logP 0.16 · TPSA 154.9	43.4	0.35	6.9404	-0.8188	0	65.96	403.4	0.16	154.9	3.864	0.60	0.75	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 66.0
T13 T13	50	7 Front 7	D Reject / artefact	Z94528692 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.4 · logP 2.71 · TPSA 88.3	42.8	0.46	4.8834	-1.0522	3	16.90	350.4	2.71	88.3	2.402	0.41	0.67	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 16.9

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.