Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Ornithine decarboxylase (ODC) · T14

Trypanosoma brucei PDB 1NJJ

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

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

T14

Native Front 1: 10

50 / 1107 shortlisted

Best: ulfkktlib_3513 · score 59.3

Pareto layers observed: 12

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
T14 T14	1	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_3513 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 191.3 · logP 1.55 · TPSA 43.8	59.3	0.92	1.2814	-1.8399	4	4.07	191.3	1.55	43.8	2.969	0.61	0.25	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes
T14 T14	2	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_2370 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 205.0 · logP -0.18 · TPSA 83.8	58.2	0.95	1.3287	-2.2101	4	15.82	205.0	-0.18	83.8	2.975	0.70	0.38	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 15.8
T14 T14	3	1 Front 1 (non-dominated)	C Suspicious	Z275022726 well-buried hydrophobics, reasonable synthesis profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 333.4 · logP 3.39 · TPSA 97.9	56.5	0.70	1.9814	-1.0044	2	17.21	333.4	3.39	97.9	3.107	0.44	0.30	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 1 clash; 7 protein contact clashes; moderate strain Δ 17.2
T14 T14	4	1 Front 1 (non-dominated)	D Reject / artefact	Z1069312128 strong docking, 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	54.8	0.81	1.8774	-1.6892	3	14.92	190.2	1.03	62.0	2.479	0.67	0.33	0.68	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 14.9
T14 T14	5	1 Front 1 (non-dominated)	D Reject / artefact	Z234853480 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 234.3 · logP 2.07 · TPSA 58.3	54.3	0.76	1.3337	-1.2443	0	16.36	234.3	2.07	58.3	2.679	0.59	0.33	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; moderate strain Δ 16.4
T14 T14	6	1 Front 1 (non-dominated)	D Reject / artefact	Z85934155 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 271.1 · logP 2.08 · TPSA 59.6	55.2	0.79	2.0946	-1.5205	2	15.99	271.1	2.08	59.6	2.464	0.59	0.30	0.62	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 16.0
T14 T14	7	1 Front 1 (non-dominated)	D Reject / artefact	Z1255449978 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 184.2 · logP -0.68 · TPSA 77.3	53.0	0.79	2.1632	-1.7693	1	23.84	184.2	-0.68	77.3	3.884	0.73	0.30	0.47	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 23.8
T14 T14	8	1 Front 1 (non-dominated)	D Reject / artefact	OHD_TB2022_44 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 335.2 · logP 3.13 · TPSA 91.1	49.4	0.65	2.9515	-1.0362	0	9.32	335.2	3.13	91.1	3.002	0.41	0.38	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
T14 T14	9	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_589 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 236.3 · logP 1.57 · TPSA 76.0	48.4	0.67	2.6329	-1.1718	1	19.01	236.3	1.57	76.0	2.649	0.52	0.30	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 19.0
T14 T14	10	1 Front 1 (non-dominated)	C Suspicious	1NJJ well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 500.6 · logP -8.79 · TPSA 257.8	45.5	0.00	-	-	7	-	500.6	-8.79	257.8	6.824	0.68	1.00	0.16	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Native reference ligand
T14 T14	11	2 Front 2	D Reject / artefact	Z382721012 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 169.2 · logP 0.08 · TPSA 73.6	58.0	0.90	1.3948	-1.9582	6	17.64	169.2	0.08	73.6	2.549	0.80	0.32	0.59	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 17.6
T14 T14	12	2 Front 2	D Reject / artefact	ulfkktlib_3043 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 181.2 · logP 0.36 · TPSA 87.6	53.9	0.88	1.3937	-1.8274	4	18.38	181.2	0.36	87.6	2.823	0.62	0.30	0.30	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 18.4
T14 T14	13	2 Front 2	D Reject / artefact	OHD_Leishmania_373 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 257.3 · logP 2.07 · TPSA 69.6	50.5	0.66	3.5456	-1.2476	7	11.84	257.3	2.07	69.6	1.777	0.59	0.39	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes
T14 T14	14	2 Front 2	D Reject / artefact	OHD_TC1_33 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 246.3 · logP 2.71 · TPSA 70.7	50.1	0.72	2.5573	-1.3966	3	17.18	246.3	2.71	70.7	2.884	0.59	0.33	0.63	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 17.2
T14 T14	15	2 Front 2	D Reject / artefact	Z49718975 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.7 · logP 1.99 · TPSA 90.6	49.8	0.62	3.5145	-1.1152	5	18.84	264.7	1.99	90.6	2.445	0.55	0.47	0.45	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 18.8
T14 T14	16	2 Front 2	D Reject / artefact	Z111781472 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 266.3 · logP 2.72 · TPSA 52.9	49.6	0.69	2.7594	-1.1491	7	15.92	266.3	2.72	52.9	2.008	0.59	0.30	0.67	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 15.9
T14 T14	17	2 Front 2	D Reject / artefact	Z55696460 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 316.3 · logP 1.85 · TPSA 125.1	49.4	0.54	4.2997	-0.9773	0	11.78	316.3	1.85	125.1	1.865	0.52	0.38	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 12 protein contact clashes
T14 T14	18	2 Front 2	D Reject / artefact	NMT-TY0565 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	49.3	0.63	3.4661	-1.1570	0	17.69	281.3	-0.26	144.0	2.509	0.57	0.36	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 17.7
T14 T14	19	2 Front 2	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	49.1	0.73	2.0269	-1.1429	12	22.30	280.3	-0.53	92.0	3.788	0.78	0.33	0.44	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 22.3
T14 T14	20	2 Front 2	D Reject / artefact	Z56785135 well-buried hydrophobics, 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	48.9	0.64	2.2548	-0.9146	3	22.86	272.3	2.25	73.1	2.628	0.59	0.31	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 22.9
T14 T14	21	2 Front 2	D Reject / artefact	Z56773904 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.4 · logP 3.96 · TPSA 59.3	46.6	0.58	2.5755	-0.7012	1	16.49	328.4	3.96	59.3	3.471	0.44	0.38	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; moderate strain Δ 16.5
T14 T14	22	2 Front 2	C Suspicious	OHD_TbNat_63 well-buried hydrophobics recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 396.6 · logP 6.26 · TPSA 37.3	44.7	0.51	2.8889	-0.5120	4	15.58	396.6	6.26	37.3	4.624	0.17	0.35	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 15.6
T14 T14	23	3 Front 3	D Reject / artefact	Z1037335854 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.1 · logP 2.43 · TPSA 59.3	52.4	0.80	2.1840	-1.5850	5	13.93	281.1	2.43	59.3	3.685	0.59	0.38	0.83	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 13.9
T14 T14	24	3 Front 3	D Reject / artefact	Z30994396 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 309.3 · logP 2.38 · TPSA 83.4	47.7	0.58	4.0567	-1.0108	0	22.49	309.3	2.38	83.4	2.043	0.44	0.35	0.91	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 22.5
T14 T14	25	3 Front 3	D Reject / artefact	ulfkktlib_2296 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.3 · logP 1.39 · TPSA 67.9	49.3	0.61	2.7000	-0.9308	1	28.01	268.3	1.39	67.9	3.120	0.64	0.33	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 28.0
T14 T14	26	3 Front 3	D Reject / artefact	Z20230911 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.5 · logP 3.91 · TPSA 80.9	47.1	0.58	3.4085	-0.8548	0	19.31	374.5	3.91	80.9	2.547	0.41	0.39	0.55	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 19.3
T14 T14	27	3 Front 3	D Reject / artefact	Z56899138 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 256.3 · logP 4.04 · TPSA 40.5	46.8	0.66	2.7047	-1.1353	11	8.17	256.3	4.04	40.5	2.190	0.59	0.39	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T14 T14	28	3 Front 3	D Reject / artefact	Z71577027 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 369.4 · logP 2.84 · TPSA 108.4	46.3	0.50	4.4036	-0.7458	0	24.96	369.4	2.84	108.4	1.882	0.41	0.42	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 25.0
T14 T14	29	3 Front 3	D Reject / artefact	Z2753057767 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 303.3 · logP 3.39 · TPSA 89.7	45.0	0.49	4.6796	-0.9425	0	8.29	303.3	3.39	89.7	2.220	0.41	0.35	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
T14 T14	30	3 Front 3	D Reject / artefact	Z152490496 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 3.67 · TPSA 50.3	45.3	0.63	2.7962	-0.9605	8	9.64	326.4	3.67	50.3	2.142	0.44	0.33	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes
T14 T14	31	3 Front 3	D Reject / artefact	Z46095090 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP 3.06 · TPSA 55.8	44.6	0.43	4.6072	-0.7048	1	15.95	282.3	3.06	55.8	2.176	0.59	0.21	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 15.9
T14 T14	32	3 Front 3	D Reject / artefact	Z44305068 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.8 · logP 3.74 · TPSA 102.4	41.0	0.66	2.6846	-0.8859	13	18.35	400.8	3.74	102.4	2.336	0.41	0.27	0.65	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 18.3
T14 T14	33	3 Front 3	D Reject / artefact	Z45800144 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 308.4 · logP 3.18 · TPSA 38.2	42.6	0.57	3.9277	-0.9937	1	14.04	308.4	3.18	38.2	2.847	0.38	0.30	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 14.0
T14 T14	34	3 Front 3	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	40.8	0.49	4.1254	-0.7737	13	8.96	292.3	3.93	57.5	2.282	0.59	0.30	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes
T14 T14	35	3 Front 3	D Reject / artefact	TC89 96% of hydrophobic surface is solvent-exposed (24/25 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 429.6 · logP 3.56 · TPSA 91.4	38.5	0.49	3.8549	-0.5601	24	22.97	429.6	3.56	91.4	4.540	0.52	0.38	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 23.0
T14 T14	36	3 Front 3	D Reject / artefact	Z71577556 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.3 · logP 3.27 · TPSA 79.3	43.6	0.49	5.1174	-0.8915	6	8.16	318.3	3.27	79.3	1.786	0.41	0.36	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 11 protein contact clashes
T14 T14	37	4 Front 4	D Reject / artefact	OHD_TB2021_42 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 293.3 · logP -0.09 · TPSA 100.6	49.2	0.61	3.8458	-1.1214	3	32.03	293.3	-0.09	100.6	3.771	0.76	0.32	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 32.0
T14 T14	38	4 Front 4	D Reject / artefact	Z57108356 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 218.2 · logP 1.69 · TPSA 70.7	48.7	0.57	4.7867	-1.3884	0	15.01	218.2	1.69	70.7	2.438	0.59	0.29	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 15 protein contact clashes; moderate strain Δ 15.0
T14 T14	39	4 Front 4	D Reject / artefact	Z48850671 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 207.3 · logP 2.53 · TPSA 53.4	49.1	0.71	2.0163	-1.3020	7	14.19	207.3	2.53	53.4	2.054	0.59	0.29	0.71	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 14.2
T14 T14	40	4 Front 4	D Reject / artefact	Z45956772 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 293.4 · logP 4.83 · TPSA 33.1	45.4	0.51	4.5873	-1.0301	1	10.75	293.4	4.83	33.1	2.271	0.48	0.33	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes
T14 T14	41	4 Front 4	D Reject / artefact	KB_chagas_182 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 431.6 · logP 1.00 · TPSA 76.0	44.8	0.46	5.0650	-0.6937	0	28.79	431.6	1.00	76.0	3.574	0.58	0.34	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 28.8
T14 T14	42	4 Front 4	D Reject / artefact	ulfkktlib_1412 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 253.5 · logP 1.37 · TPSA 81.1	43.4	0.67	4.0941	-1.5984	5	25.00	253.5	1.37	81.1	3.441	0.47	0.30	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 25.0
T14 T14	43	4 Front 4	D Reject / artefact	Z16042352 47% of hydrophobic surface appears solvent-exposed (8/17 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 322.4 · logP 2.62 · TPSA 62.4	43.4	0.61	3.5498	-0.9330	8	24.14	322.4	2.62	62.4	3.448	0.44	0.40	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 24.1
T14 T14	44	4 Front 4	D Reject / artefact	Z966775152 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 254.2 · logP 2.00 · TPSA 86.2	44.5	0.64	2.7965	-1.0823	14	13.89	254.2	2.00	86.2	2.010	0.52	0.47	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 13.9
T14 T14	45	4 Front 4	D Reject / artefact	Z46032413 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.8 · logP 4.44 · TPSA 55.1	42.8	0.64	3.0424	-1.0271	13	12.74	338.8	4.44	55.1	2.113	0.48	0.36	0.57	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 12.7
T14 T14	46	4 Front 4	D Reject / artefact	KB_chagas_74 81% of hydrophobic surface is solvent-exposed (13/16 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 339.2 · logP 2.92 · TPSA 48.2	39.6	0.58	2.9881	-0.8122	13	12.70	339.2	2.92	48.2	4.336	0.47	0.42	0.89	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 12.7
T14 T14	47	4 Front 4	D Reject / artefact	OSA_Lib_316 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.6 · logP 4.18 · TPSA 42.9	36.4	0.53	3.4889	-0.6469	7	17.11	426.6	4.18	42.9	4.546	0.25	0.35	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 17.1
T14 T14	48	5 Front 5	D Reject / artefact	Z49613256 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.3 · logP 0.70 · TPSA 123.4	48.3	0.54	4.1610	-0.9346	2	29.42	326.3	0.70	123.4	2.341	0.58	0.51	0.37	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 29.4
T14 T14	49	5 Front 5	D Reject / artefact	ulfkktlib_1515 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 323.4 · logP 0.40 · TPSA 88.7	47.5	0.48	4.7923	-0.8444	3	28.37	323.4	0.40	88.7	3.589	0.73	0.47	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 28.4
T14 T14	50	5 Front 5	D Reject / artefact	Z18499260 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.3 · logP 1.81 · TPSA 75.3	46.7	0.64	3.3874	-1.2874	6	20.80	264.3	1.81	75.3	2.213	0.55	0.34	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 20.8

How to build the score

Docking 28% · final rank, interaction-normalized score, raw docking score

Burial 18% · absolute exposed hydrophobic atom count (lower is better)

Strain 14% · strain delta, intra score, geometry sanity

Safety / EcoTox 18% · ADMET plus ecotox, reweighted toward cleaner liabilities

Synthesis 10% · SA score when available, otherwise Fsp3 proxy

Native similarity 12% · contact and H-bond recall when a native reference exists

Diversity shortlist 0% · cached shortlist already includes the novelty-aware selection step

How ranking works: first we build Pareto fronts from docking, burial, strain, safety/ecotox, synthesizability, and native-like interactions. Front 1 contains non-dominated ligands, meaning no other ligand is better in all tracked objectives at once. Inside each front, ligands are ordered by a compromise score, which is a weighted desirability score with explicit penalties for PAINS, reactivity, toxicity alerts, geometry warnings, excluded poses, and artifact annotations. The top 50 per target are then taken front-by-front; if the cut falls inside one front, the compromise score decides the boundary.

Methodology

1. Candidate definition. For each target we keep one best pose per ligand, so the shortlist is not inflated by many similar poses of the same compound.

2. Objective set. Each ligand is evaluated across docking quality, absolute nonpolar solvent exposure (`n_exposed`), conformational strain, native-like interaction similarity when a native reference exists, safety and ecotoxicology, synthesizability, and general developability indicators such as QED.

2a. SASA / burial source. The new `SASA source` column tells you whether burial-sensitive surface metrics were computed from `FreeSASA` (`FreeSASA`), approximated only from the contact-based exposure proxy because no surface calculation was possible (`Proxy only`), or expected but still unavailable (`Not available`). Pareto ranking still uses the absolute `n_exposed` burial proxy everywhere, but `FreeSASA` gives extra physical context for how trustworthy the burial picture is.

3. Liability penalties. PAINS motifs, reactive groups, toxicity alerts, artifact annotations, geometry warnings, and excluded-pose flags do not automatically remove a ligand, but they reduce its compromise score and are exposed explicitly in the table.

4. Pareto ranking. A ligand is placed on Pareto front 1 when no other ligand for the same target is better across all tracked objectives at once. Lower front number means a more balanced profile, not just a stronger docking score.

5. Confidence / reliability. `A` means the ligand is internally consistent across docking, geometry, liabilities, and SASA availability. `B` means promising but still worth inspection. `C` flags provisional hits with clashes, moderate strain, or missing SASA. `D` is reserved for clear artefacts or chemically unreliable poses that should not be trusted without rescue evidence.

6. Compromise score. Inside each Pareto front we apply a weighted desirability score to prioritize practical ligands. The current formula is `100 x clamp(weighted positive score - liability penalty - missing-data penalty)`, where the weighted positive score uses docking `28%`, burial `18%`, strain `14%`, safety/ecotox `18%`, synthesis `10%`, and native similarity `12%` when a native reference exists.

7. Component details. The docking component itself is a weighted mix of `final_rank_score` `55%`, `score_inter_norm` `30%`, and raw docking `score` `15%`. Strain combines `strain_delta` `55%`, `score_intra_norm` `30%`, and geometry sanity `15%`. Liability penalties are then added for PAINS, reactivity, toxicity alerts, excluded poses, artifact flags, and failed geometry checks.

8. SA score / SA column. This column shows the raw synthesis-related metric stored for the ligand. When a direct SA score is available, it is preferred; otherwise a proxy fallback is used. The table shows that raw value for transparency, but ranking uses the normalized `synth_component`, so the compromise score always interprets a better synthesis profile as a higher contribution.

9. Final shortlist. The top 50 ligands per target are taken front-by-front. If the cutoff falls inside one front, the compromise score determines which ligands stay in the visible shortlist.

10. Diversity-aware selection. The visible top 50 is not a simple first-50 truncation. After Pareto and compromise scoring we run a novelty-aware selection step that favours ligands which add scaffold or fingerprint diversity, so near-duplicate analogs do not dominate the shortlist.

How to read the table. `Pareto` shows the non-dominated layer, `Compromise` is the within-front ordering score, `n_exposed` is an absolute burial proxy where lower is better, `Strain dE` captures conformational stress, and the colored dots provide a quick green/orange/red cue for each property.

How to use selections. You can mark compounds row-by-row, save them into `Current`, `Temp`, or global sets `A/B/C`, export them to `SDF`, `XLSX`, or `CSV`, and send the selected subset straight into downstream analysis pages for histograms, projections, and other exploratory views.