rewirebio.iobenchmarks
Evidence claim

Relevance of hitdisc-20261022-protocol-cache3-merged-library to use-case-hit-discovery-virtual-screening

Use case
Find hits for a target by virtual screening
Assessed by
CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8)
Relevance
Direct evidence
Endpoint
Compounds predicted active and predicted weak on the merged library per workflow, confirmed Tier 1 and Tier 2 hits among them, and the challenge's normalised values

Relevance judgement drafted by the extraction agent. Not reviewed.

19 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.

36 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
2 values
  • source id
    hitdisc-20261022-source-cache3-si002
    locator
    See the protocol record's source_locator
  • source id
    hitdisc-20261022-source-cache3
    locator
    See the protocol record's source_locator
Context-only references
Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: PMC12892310 (J Chem Inf Model, published 2026-01-21)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.citation_locators

Source artifact SHA-256: 43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071

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

Citation locations
2 values
  • source id
    hitdisc-20261022-source-cache3-si002
    locator
    See the protocol record's source_locator
  • source id
    hitdisc-20261022-source-cache3
    locator
    See the protocol record's source_locator
Context-only references
Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310
Retrieved: 2026-10-22T11:55:00Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.citation_locators

Source artifact SHA-256: 5e655da5728da46c6a57882c5fef0643c057536d7897d16b9c98f6d55c12f5fe

Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22.

Archive member: ci5c02441_si_002.xlsx

Comparison group
cache3-prospective-challenge
Context-only references
Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: PMC12892310 (J Chem Inf Model, published 2026-01-21)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.comparison_group

Source artifact SHA-256: 43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071

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

Comparison group
cache3-prospective-challenge
Context-only references
Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310
Retrieved: 2026-10-22T11:55:00Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.comparison_group

Source artifact SHA-256: 5e655da5728da46c6a57882c5fef0643c057536d7897d16b9c98f6d55c12f5fe

Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22.

Archive member: ci5c02441_si_002.xlsx

Comparison title
Blinded prospective community challenge on the Nsp3 macrodomain
Context-only references
Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: PMC12892310 (J Chem Inf Model, published 2026-01-21)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.comparison_title

Source artifact SHA-256: 43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071

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

Comparison title
Blinded prospective community challenge on the Nsp3 macrodomain
Context-only references
Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310
Retrieved: 2026-10-22T11:55:00Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.comparison_title

Source artifact SHA-256: 5e655da5728da46c6a57882c5fef0643c057536d7897d16b9c98f6d55c12f5fe

Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22.

Archive member: ci5c02441_si_002.xlsx

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
Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: PMC12892310 (J Chem Inf Model, published 2026-01-21)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.constraints

Source artifact SHA-256: 43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071

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
Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310
Retrieved: 2026-10-22T11:55:00Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.constraints

Source artifact SHA-256: 5e655da5728da46c6a57882c5fef0643c057536d7897d16b9c98f6d55c12f5fe

Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22.

Archive member: ci5c02441_si_002.xlsx

Endpoint
Compounds predicted active and predicted weak on the merged library per workflow, confirmed Tier 1 and Tier 2 hits among them, and the challenge's normalised values
Context-only references
Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: PMC12892310 (J Chem Inf Model, published 2026-01-21)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.endpoint

Source artifact SHA-256: 43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071

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

Endpoint
Compounds predicted active and predicted weak on the merged library per workflow, confirmed Tier 1 and Tier 2 hits among them, and the challenge's normalised values
Context-only references
Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx

Original source ↗

hitdisc-20261022-protocol-cache3-merged-library: see its source_locator

Shared locator for this statement’s cited sources; not a separate locator for each citation.

Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310
Retrieved: 2026-10-22T11:55:00Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.endpoint

Source artifact SHA-256: 5e655da5728da46c6a57882c5fef0643c057536d7897d16b9c98f6d55c12f5fe

Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22.

Archive member: ci5c02441_si_002.xlsx

How to read the evidence

Sources and history

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

2 source records and release historyDownload this release (gzip)
Technical metadata and extraction receipts

Stable ID: hitdisc-20261022-use-case-mapping-cache3-merged-library

field
links:assessed_by:hitdisc-20261022-protocol-cache3-merged-library
value
hitdisc-20261022-protocol-cache3-merged-library
relevance
direct
endpoint
Compounds predicted active and predicted weak on the merged library per workflow, confirmed Tier 1 and Tier 2 hits among them, and the challenge's normalised values
rationale
Direct, and the closest thing in this batch to the use case's question asked cleanly: every workflow ranked the same 1,739 compounds, all of which had been assayed, so the library is held constant and only the ranking differs. The article's own reading is that WF1696, a purely physics-based workflow, retrieved did better than any other method in retrieving hits from the collection of all molecules selected in Round 1; in table S8 it predicted 99 compounds active and captured 2 of the 4 Tier 1 and 9 of the 25 Tier 2 confirmed hits.
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
The merged library is the union of what the workflows themselves selected, so it is not an independent library and each workflow's own picks are in it.; Four of the 23 workflows (1694, 1695, 1716, 1717) have no values printed in these columns; they are absent, not zero.; Only 29 confirmed hits scored above 15, four of them chemically novel, so the Tier 1 counts rest on four compounds in total.; The two normalised columns are labelled as hit counts but defined in the article's figure caption as an aggregated score divided by the number of compounds predicted active, and the final column has no printed header.; One target, one round and one organiser's library: nothing here shows how the ordering would hold on another target.; 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-cache3-si002; locator: See the protocol record's source_locator; source id: hitdisc-20261022-source-cache3; locator: See the protocol record's source_locator
source locator
hitdisc-20261022-protocol-cache3-merged-library: see its source_locator
headline metric
count
comparison group
cache3-prospective-challenge
comparison title
Blinded prospective community challenge on the Nsp3 macrodomain
stratum label
Round 1: every workflow applied to the same merged 1,739-compound library
stratum order
2
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: 5e655da5728da46c6a57882c5fef0643c057536d7897d16b9c98f6d55c12f5fe; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12892310/supplementaryFiles; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json
reviewed evaluations
hitdisc-20261022-eval-cache3-merged-library-wf1687; hitdisc-20261022-eval-cache3-merged-library-wf1689; hitdisc-20261022-eval-cache3-merged-library-wf1690; hitdisc-20261022-eval-cache3-merged-library-wf1691; hitdisc-20261022-eval-cache3-merged-library-wf1696; hitdisc-20261022-eval-cache3-merged-library-wf1697; hitdisc-20261022-eval-cache3-merged-library-wf1700; hitdisc-20261022-eval-cache3-merged-library-wf1702; hitdisc-20261022-eval-cache3-merged-library-wf1704; hitdisc-20261022-eval-cache3-merged-library-wf1705; hitdisc-20261022-eval-cache3-merged-library-wf1706; hitdisc-20261022-eval-cache3-merged-library-wf1707; hitdisc-20261022-eval-cache3-merged-library-wf1708; hitdisc-20261022-eval-cache3-merged-library-wf1709; hitdisc-20261022-eval-cache3-merged-library-wf1712; hitdisc-20261022-eval-cache3-merged-library-wf1714; hitdisc-20261022-eval-cache3-merged-library-wf1715; hitdisc-20261022-eval-cache3-merged-library-wf1718; hitdisc-20261022-eval-cache3-merged-library-wf1879
pins
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