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.
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
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
Citation locations1 values
| Shen et al. 2025, Chemical Science (Europe PMC full text) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: 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) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: 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) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Constraints3 values
| Shen et al. 2025, Chemical Science (Europe PMC full text) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: 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) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: 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) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: 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) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Limitations3 values
| Shen et al. 2025, Chemical Science (Europe PMC full text) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Pinned records25 values
| Shen et al. 2025, Chemical Science (Europe PMC full text) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: 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) hitdisc-20261022-protocol-shen-gpcrrecent-6: see its source_locator Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
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-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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