Dataset

LIT-PCBA five-target subset as scored by Shen et al. 2025

Evidence concern: excluded from comparisons

The official page (data content table, artifact a2203612b553236d7f01da5573389d439d2f7aa0436080412f27da882e086e5e) gives 7761 actives and 382674 unique inactives for the 15 LIT-PCBA target sets, while Shen et al. 2025 (Methods 'Datasets', artifact 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8) state 10030 confirmed actives and 2798737 confirmed inactives for the full set. The two counts are not reconciled by either source; the difference is most likely unique against per-target inactives, but neither source says so. EF and NEF both depend on this ratio, so the conflict is left unresolved and marked rather than reconciled.LIT-PCBA official project page, drugdesign.unistra.fr · Official page data content table (artifact a2203612b553236d7f01da5573389d439d2f7aa0436080412f27da882e086e5e) against Shen et al. 2025 Methods 'Datasets' (artifact 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8)

The five LIT-PCBA target sets with fewer than 100000 compounds each that Shen et al. 2025 screened.

Evaluation results

7 evaluations · 84 results. Different protocols are not a single leaderboard.

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Tested model or methodProtocolDatasetEvaluation setupMetricEvidence origin

Applied filters: All linked evaluations

Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: Boltz-2 (ipTM) 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	8.09 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'Average' (EF1%)
Configuration: Boltz-2 (ipTM) 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	0.089 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'Average' (NEF1%)
Configuration: Boltz-2 (ipTM) 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	7.69 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'ESR_ago' (EF1%)
Configuration: Boltz-2 (ipTM) 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	0.077 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'ESR_ago' (NEF1%)
Configuration: Boltz-2 (ipTM) 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	3.88 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'ESR_antago' (EF1%)
Configuration: Boltz-2 (ipTM) 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	0.078 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'ESR_antago' (NEF1%)
Configuration: Boltz-2 (ipTM) 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	3.24 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'MAPK1' (EF1%)
Configuration: Boltz-2 (ipTM) 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	0.032 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'MAPK1' (NEF1%)
Configuration: Boltz-2 (ipTM) 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'PPARG' (EF1%)
Configuration: Boltz-2 (ipTM) 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'PPARG' (NEF1%)
Configuration: Boltz-2 (ipTM) 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'TP53' (EF1%)
Configuration: Boltz-2 (ipTM) 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 checked Methods, coverage and source Boltz-2 (ipTM) 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 (ipTM)', column 'TP53' (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	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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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 checked Methods, coverage and source Boltz-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%)
Configuration: Glide_SP docking baseline	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	6.79 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 checked Methods, coverage and source Glide_SP 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 'Glide_SP', column 'Average' (EF1%)

Source checking is not independent reproduction. Release 2026-10-22-1b7cf027e4f6.

Research readiness

0 of 4 readiness checks met. These checks assess whether the evidence supports a reproducible investigation; a source-checked score alone does not meet them.

Readiness checks, gaps and artifacts

Release 2026-10-22-1b7cf027e4f6 · Evidence verified: Not verified

Evidence incomplete

Replay metrics

Exact outcomes, predictions, identifiers and evaluator are connected.

Missing or unresolved evidence

No verified artifact manifest is linked to this exact record.
File checksums match the recorded files: not yet verified
Predictions are matched to the right samples: not yet verified
Score meaning and direction are confirmed: not yet verified
Metrics are recomputed from the saved predictions: not yet verified

Verified: Not verified

Evidence incomplete

Investigate discrepancies

Replay evidence includes annotations and an assessment of dependence. Unknown independence permits descriptive analysis only.

Missing or unresolved evidence

No verified artifact manifest is linked to this exact record.
File checksums match the recorded files: not yet verified
Predictions are matched to the right samples: not yet verified
Score meaning and direction are confirmed: not yet verified
Metrics are recomputed from the saved predictions: not yet verified
Sample annotations are recorded: not yet verified
Dependence between samples is assessed: not yet verified

Verified: Not verified

Evidence incomplete

Run locally

A pinned recipe describes the inputs, environment and resource requirements.

Missing or unresolved evidence

No verified artifact manifest is linked to this exact record.
File checksums match the recorded files: not yet verified
Predictions are matched to the right samples: not yet verified
Score meaning and direction are confirmed: not yet verified
A pinned run recipe exists: not yet verified
Compute requirements are estimated: not yet verified

Verified: Not verified

Evidence incomplete

Validate independently

Separate data and exposure records support an independent test.

Missing or unresolved evidence

No verified artifact manifest is linked to this exact record.
File checksums match the recorded files: not yet verified
Predictions are matched to the right samples: not yet verified
Score meaning and direction are confirmed: not yet verified
Independent validation data exist: not yet verified
Overlap with training data is checked: not yet verified

Verified: Not verified

Readiness describes the evidence in this release. Availability on your computer is checked separately when an investigation runs. Existing data exposure can prevent independent validation even when files are available.

Artifacts and reproduction

No verified artifact manifest is connected to this record yet. The gaps above identify what is needed before analysis can begin.

Dataset and evaluation context

A dataset supplies biological observations. The evaluation protocol defines how those observations are split, used and scored.

Evidence

Source checking verifies the cited claim or transcription. It does not establish independent reproduction.

Evidence table

Inspect claims, sources and review details

Trace each statement to its source and review. A context-only reference supports the record generally; it does not verify an individual field. Source checking does not reproduce an experiment.

One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.

14 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-10-22-1b7cf027e4f6
Property and statement	Original source and location	Review and provenance
Population Five target sets, each with fewer than 100000 compounds; actives and inactives both experimentally measured Context-only references	LIT-PCBA official project page, drugdesign.unistra.fr Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Page as retrieved 2026-10-22; no version is printed on the page Retrieved: 2026-10-22T12:01:54Z	not individually reviewed No individual claim review recorded Source has a recorded evidence concern. Consult its source page before using the claim. Audit details Field: `attributes.population` Source artifact SHA-256: `a2203612b553236d7f01da5573389d439d2f7aa0436080412f27da882e086e5e` Hash scope: This is a mutable web page: artifact_sha256 describes the single retrieval of 2026-10-22T12:01:54Z and a later change to the page would change it.
Population Five target sets, each with fewer than 100000 compounds; actives and inactives both experimentally measured Context-only references	Shen et al. 2025, Chemical Science (Europe PMC full text) Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12704515 (Chem Sci, published 2025-12-11) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.population` Source artifact SHA-256: `11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8` Hash scope: Hash scope not separately documented; inspect source record
Source location Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Context-only references	LIT-PCBA official project page, drugdesign.unistra.fr Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Page as retrieved 2026-10-22; no version is printed on the page Retrieved: 2026-10-22T12:01:54Z	not individually reviewed No individual claim review recorded Source has a recorded evidence concern. Consult its source page before using the claim. Audit details Field: `attributes.source_locator` Source artifact SHA-256: `a2203612b553236d7f01da5573389d439d2f7aa0436080412f27da882e086e5e` Hash scope: This is a mutable web page: artifact_sha256 describes the single retrieval of 2026-10-22T12:01:54Z and a later change to the page would change it.
Source location Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Context-only references	Shen et al. 2025, Chemical Science (Europe PMC full text) Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12704515 (Chem Sci, published 2025-12-11) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.source_locator` Source artifact SHA-256: `11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8` Hash scope: Hash scope not separately documented; inspect source record
Split Five of the 15 target sets: ESR_ago, ESR_antago, PPARG, TP53 and MAPK1. MTORC1 meets the size criterion but was excluded because the binding sites in its recommended PDB structures are ambiguous. Context-only references	LIT-PCBA official project page, drugdesign.unistra.fr Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Page as retrieved 2026-10-22; no version is printed on the page Retrieved: 2026-10-22T12:01:54Z	not individually reviewed No individual claim review recorded Source has a recorded evidence concern. Consult its source page before using the claim. Audit details Field: `attributes.split` Source artifact SHA-256: `a2203612b553236d7f01da5573389d439d2f7aa0436080412f27da882e086e5e` Hash scope: This is a mutable web page: artifact_sha256 describes the single retrieval of 2026-10-22T12:01:54Z and a later change to the page would change it.
Split Five of the 15 target sets: ESR_ago, ESR_antago, PPARG, TP53 and MAPK1. MTORC1 meets the size criterion but was excluded because the binding sites in its recommended PDB structures are ambiguous. Context-only references	Shen et al. 2025, Chemical Science (Europe PMC full text) Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12704515 (Chem Sci, published 2025-12-11) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.split` Source artifact SHA-256: `11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8` Hash scope: Hash scope not separately documented; inspect source record
Total targets 5 Context-only references	LIT-PCBA official project page, drugdesign.unistra.fr Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Page as retrieved 2026-10-22; no version is printed on the page Retrieved: 2026-10-22T12:01:54Z	not individually reviewed No individual claim review recorded Source has a recorded evidence concern. Consult its source page before using the claim. Audit details Field: `attributes.total_targets` Source artifact SHA-256: `a2203612b553236d7f01da5573389d439d2f7aa0436080412f27da882e086e5e` Hash scope: This is a mutable web page: artifact_sha256 describes the single retrieval of 2026-10-22T12:01:54Z and a later change to the page would change it.
Total targets 5 Context-only references	Shen et al. 2025, Chemical Science (Europe PMC full text) Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12704515 (Chem Sci, published 2025-12-11) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.total_targets` Source artifact SHA-256: `11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8` Hash scope: Hash scope not separately documented; inspect source record
Version LIT-PCBA full data as distributed at https://drugdesign.unistra.fr/LIT-PCBA; no version string is printed Context-only references	LIT-PCBA official project page, drugdesign.unistra.fr Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Page as retrieved 2026-10-22; no version is printed on the page Retrieved: 2026-10-22T12:01:54Z	not individually reviewed No individual claim review recorded Source has a recorded evidence concern. Consult its source page before using the claim. Audit details Field: `attributes.version` Source artifact SHA-256: `a2203612b553236d7f01da5573389d439d2f7aa0436080412f27da882e086e5e` Hash scope: This is a mutable web page: artifact_sha256 describes the single retrieval of 2026-10-22T12:01:54Z and a later change to the page would change it.
Version LIT-PCBA full data as distributed at https://drugdesign.unistra.fr/LIT-PCBA; no version string is printed Context-only references	Shen et al. 2025, Chemical Science (Europe PMC full text) Original source ↗ Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12704515 (Chem Sci, published 2025-12-11) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.version` Source artifact SHA-256: `11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8` Hash scope: Hash scope not separately documented; inspect source record

How to read the evidence

Sources and history

Release 2026-10-22-1b7cf027e4f6 · Record review: source checked

2 source records and release history

Shen et al. 2025, Chemical Science (Europe PMC full text) · Original source · PMC12704515 (Chem Sci, published 2025-12-11)
LIT-PCBA official project page, drugdesign.unistra.fr · Original source · Page as retrieved 2026-10-22; no version is printed on the page

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Technical metadata and extraction receipts

Stable ID: hitdisc-20261022-dataset-litpcba-5

areas: molecular-interactions
contexts: research
version: LIT-PCBA full data as distributed at https://drugdesign.unistra.fr/LIT-PCBA; no version string is printed
split: Five of the 15 target sets: ESR_ago, ESR_antago, PPARG, TP53 and MAPK1. MTORC1 meets the size criterion but was excluded because the binding sites in its recommended PDB structures are ambiguous.
population: Five target sets, each with fewer than 100000 compounds; actives and inactives both experimentally measured
total targets: 5
source locator: Methods 'Datasets'; Results 'Performance on a subset of LIT-PCBA dataset'; Table 4
review: method: scope-review; automated-source-review; reviewer: claude; reviewer note: Claude review agent, independent of the extraction agent; no human review claimed; date: 2026-10-22; method note: Read the record against the pinned sources and against docs/use-cases.md and docs/record-contract.md.; note: Record checked against the pinned source and the record contract. Transcription checked; not reproduced and not reviewed by a human scientist.; artifact sha256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12704515/fullTextXML; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json

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