rewirebio.iobenchmarks
Evidence claim

Relevance of hitdisc-20261022-protocol-shen-gpcrrecent-6 to use-case-hit-discovery-virtual-screening

Use case
Find hits for a target by virtual screening
Assessed by
GPCRrecent screening (the six targets whose first structures postdate the Boltz-2 training cutoff) (Shen et al. 2025 Table 3)
Relevance
Proxy evidence
Endpoint
AUROC, BEDROC (alpha = 80.5) and enrichment factors at 0.5%, 1% and 5%, mean and median over six GPCR targets

Relevance judgement drafted by the extraction agent. Not reviewed.

2 reviewed evaluations

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.

19 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-10-22-1b7cf027e4f6
Property and statementOriginal source and locationReview and provenance
Citation locations
1 values
  • source id
    hitdisc-20261022-source-shen2025
    locator
    See the protocol record's source_locator
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.citation_locators

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison group
screening-enrichment-synthetic-decoys
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.comparison_group

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison title
Retrospective enrichment on synthetic property-matched decoys
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.comparison_title

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Constraints
3 values
  • Inspect every linked evaluation's source locator before citing a result.
  • Compare rows only within this protocol. Enrichment factors from different protocols are not comparable, because the actives-to-inactives ratio and the construction of the negatives differ.
  • Do not read a result from this protocol together with the Mac1 pose results or the CASF-2016 scoring, ranking and docking protocols already in this store: those measure pose and scoring accuracy, not the ranking of a library.
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.constraints

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Endpoint
AUROC, BEDROC (alpha = 80.5) and enrichment factors at 0.5%, 1% and 5%, mean and median over six GPCR targets
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.endpoint

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Claimed field
links:assessed_by:hitdisc-20261022-protocol-shen-gpcrrecent-6
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.field

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Headline metric
enrichment-factor
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.headline_metric

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Limitations
3 values
  • No docking or rescoring arm was run on these six targets, so there is no baseline to compare against within this protocol.
  • Transcribed from the source; no reproduction by Rewire and no human scientific review.
  • No ligand-similarity or pharmacophore baseline is scored on any protocol in this batch, although issue #177 asks for one as the pre-machine-learning comparator alongside docking.
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.limitations

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Pinned records
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Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.pins

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Rationale
Proxy, and the tightest leakage control in the batch for a decoy benchmark: six targets whose first crystal structures were released after Boltz-2's June 2023 training cutoff. Only two arms were run on it, both Boltz-2 confidence scores, with no docking arm on the same six targets, so it constrains Boltz-2's own numbers rather than comparing it with docking.
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator

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.rationale

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

1 source record and release historyDownload this release (gzip)
Technical metadata and extraction receipts

Stable ID: hitdisc-20261022-use-case-mapping-shen-gpcrrecent-6

field
links:assessed_by:hitdisc-20261022-protocol-shen-gpcrrecent-6
value
hitdisc-20261022-protocol-shen-gpcrrecent-6
relevance
proxy
endpoint
AUROC, BEDROC (alpha = 80.5) and enrichment factors at 0.5%, 1% and 5%, mean and median over six GPCR targets
rationale
Proxy, and the tightest leakage control in the batch for a decoy benchmark: six targets whose first crystal structures were released after Boltz-2's June 2023 training cutoff. Only two arms were run on it, both Boltz-2 confidence scores, with no docking arm on the same six targets, so it constrains Boltz-2's own numbers rather than comparing it with docking.
constraints
Inspect every linked evaluation's source locator before citing a result.; Compare rows only within this protocol. Enrichment factors from different protocols are not comparable, because the actives-to-inactives ratio and the construction of the negatives differ.; Do not read a result from this protocol together with the Mac1 pose results or the CASF-2016 scoring, ranking and docking protocols already in this store: those measure pose and scoring accuracy, not the ranking of a library.
limitations
No docking or rescoring arm was run on these six targets, so there is no baseline to compare against within this protocol.; Transcribed from the source; no reproduction by Rewire and no human scientific review.; No ligand-similarity or pharmacophore baseline is scored on any protocol in this batch, although issue #177 asks for one as the pre-machine-learning comparator alongside docking.
citation locators
source id: hitdisc-20261022-source-shen2025; locator: See the protocol record's source_locator
source locator
hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator
headline metric
enrichment-factor
comparison group
screening-enrichment-synthetic-decoys
comparison title
Retrospective enrichment on synthetic property-matched decoys
stratum label
GPCRrecent, six targets after the Boltz-2 training cutoff (2 arms)
stratum order
5
reason
Hit-discovery use-case pass 2026-10-22: relevance of a protocol to a new use case (rewire-benchmark-data #177).
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: Claim checked against the pinned source. Every figure it states was matched to a result record in this batch.; 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
reviewed evaluations
hitdisc-20261022-eval-gpcrrecent-boltz2-iptm-6t; hitdisc-20261022-eval-gpcrrecent-boltz2-minipae-6t
pins
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