Published result; transcribed, not reproduced.
1 evaluation · 12 results. Different protocols are not a single leaderboard.
Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) · Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025
Sorted by Enrichment factor (EF at the top 1% of the ranked library, averaged over the five targets) (higher is better). The best value in each column is highlighted. Decimals are rounded for display; each value links to the printed value and its source.
| Tested configuration | Enrichment factor (EF at the top 1% of the ranked library, averaged over the five targets) | Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target ESR_ago) | Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target ESR_antago) | Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target MAPK1) | Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target PPARG) | Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target TP53) | Normalized enrichment factor (NEF at the top 1% of the ranked library, averaged over the five targets) | Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target ESR_ago) | Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target ESR_antago) | Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target MAPK1) | Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target PPARG) | Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target TP53) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Boltz-2 (min-iPAE) as a screening scoreEvaluation | 9.3 | 15.4 | 2.91 | 2.59 | 25.6 | 0 | 0.1 | 0.154 | 0.059 | 0.026 | 0.259 | 0 |
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 9.3 Enrichment factor (EF at the top 1% of the ranked library, averaged over the five targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'Average' (EF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 0.1 Normalized enrichment factor (NEF at the top 1% of the ranked library, averaged over the five targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'Average' (NEF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 15.4 Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target ESR_ago) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'ESR_ago' (EF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 0.154 Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target ESR_ago) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'ESR_ago' (NEF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 2.91 Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target ESR_antago) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'ESR_antago' (EF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 0.059 Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target ESR_antago) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'ESR_antago' (NEF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 2.59 Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target MAPK1) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'MAPK1' (EF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 0.026 Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target MAPK1) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'MAPK1' (NEF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 25.6 Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target PPARG) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'PPARG' (EF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 0.259 Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target PPARG) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'PPARG' (NEF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 0 Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target TP53) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'TP53' (EF1%) |
| Configuration: Boltz-2 (min-iPAE) as a screening score | Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025 | 0 Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target TP53) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceBoltz-2 (min-iPAE) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Boltz-2 (min-iPAE)', column 'TP53' (NEF1%) |
Source checking is not independent reproduction. Release 2026-10-22-1b7cf027e4f6.
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LIT-PCBA five-target screening (Shen et al. 2025 Table 4)
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18 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Comparison: adaptation None; pretrained models and default or recommended settings Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: aggregation Per target, and the arithmetic average over the five targets Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: budget Not reported Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: dataset version LIT-PCBA full data as distributed at https://drugdesign.unistra.fr/LIT-PCBA Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: inputs Protein sequence and ligand SMILES with pre-computed MSAs; docking arms use one selected PDB structure per target and LigPrep-prepared ligands Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: metric implementation EF1% and NEF1%, where NEF1% is EF1% divided by its theoretical maximum at the 1% threshold Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: population ESR_ago 13/4378, ESR_antago 88/3820, PPARG 24/4071, TP53 64/3345 and MAPK1 308/61567 measured actives and inactives (counts from the official LIT-PCBA page) Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: protocol id hitdisc-20261022-protocol-shen-litpcba5 Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: split Five target sets, each with fewer than 100000 compounds; no training or test split applies Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Origin author_reported Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 4, row 'Boltz-2 (min-iPAE)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Release 2026-10-22-1b7cf027e4f6 · Record review: source checked
Stable ID: hitdisc-20261022-eval-litpcba5-boltz2-minipae