GPCRrecent
Virtual-screening benchmark of G protein-coupled receptor targets whose first crystal structures were determined after 2022, scoring how well a method ranks BindingDB actives above generated property-matched decoys.
Results are recorded on the linked protocols, tasks or configurations listed below. Their settings and evaluations are kept separate.
Overview
An explanatory profile has not yet been reviewed for this record.
Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.
Results on linked records
This benchmark has no results of its own in this release. 2 linked records have results. They are not assigned to the underlying benchmark: each record keeps its own settings and evaluations, and its scores are on its own page.
- GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Protocol · part of this benchmark · 14 evaluations · 140 results
- GPCRrecent screening (the six targets whose first structures postdate the Boltz-2 training cutoff) (Shen et al. 2025 Table 3) Protocol · part of this benchmark · 2 evaluations · 20 results
Methods and evaluation design
Procedure, tasks and evaluated configurations
Baseline coverage
Reference methods help show what a model adds beyond simple controls. We track a null control and a conventional method for each protocol.
0 of 4 active baseline roles have published Rewire measurements in this release. Measurements on a selected protocol do not establish coverage of an entire suite.
Baseline status by linked protocol
Protocol coverage CSV (gzip) · Model evaluation matrix (gzip) · Source table (gzip) · Release and checksums (gzip)
Coverage is derived from release 2026-10-22-1b7cf027e4f6. Source citations describe the original records; they do not validate an unreviewed baseline proposal. No results have been generated by this audit.
Run instructions
No runnable recipe has been reviewed for this benchmark. Dataset access, model requirements, licences and compute requirements must be checked against its sources before execution.
Strengths, limitations and unresolved questions
Evidence
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Evidence table
Inspect claims, sources and review details
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Sources and history
Release 2026-10-22-1b7cf027e4f6 · Record review: source checked
1 source record and release history
- Shen et al. 2025, Chemical Science (Europe PMC full text) · Original source · PMC12704515 (Chem Sci, published 2025-12-11)
Technical metadata and extraction receipts
Stable ID: hitdisc-20261022-benchmark-gpcrrecent
- areas
- molecular-interactions
- contexts
- research
- entity level
- suite
- task
- Protein-ligand virtual screening (library ranking)
- version
- Curated by Shen et al. 2025; data at https://zenodo.org/records/16826965
- scope note
- Built so that the targets are temporally separated from AlphaFold3's training data: targets whose first crystal structure was released after 2022, with BindingDB actives below 10 uM activity, peptide-like inhibitors and natural products above 600 Da excluded, actives clustered on Murcko scaffolds with the most potent representative per cluster kept, at most 300 diverse scaffolds per target and targets with fewer than 200 actives removed; 16 GPCRs result. Decoys are generated by a streamlined TocoDecoy implementation at a 1:50 actives-to-decoys ratio.
- source locator
- Methods 'Datasets'; Results 'Performance on GPCRrecent dataset'; Data availability
- limitations
- The decoys are generated by a conditional recurrent neural network, not assayed inactives, so enrichment factors are not comparable with benchmarks whose negatives were measured.; Temporal separation holds for crystal structures, not for binding data: the authors exclude the Boltz-2 affinity module from this analysis because its training sources (for example BindingDB) overlap the benchmark's composition.; The per-target composition is in Table S1, which was not retrieved.
- 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