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Evidence claim

Relevance of hitdisc-20261022-protocol-kim-sigma2 to use-case-hit-discovery-virtual-screening

Use case
Find hits for a target by virtual screening
Assessed by
Re-ranking the Sigma-2 receptor docking hit list by co-folding and docking scores (Kim, Correy, Hall et al. 2026)
Relevance
Direct evidence
Endpoint
Area under the ROC curve for separating measured binders from high-ranking docking false positives, printed on a 0-100 scale

Relevance judgement drafted by the extraction agent. Not reviewed.

3 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-kim2026
    locator
    See the protocol record's source_locator
Context-only references		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.citation_locators

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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

Comparison group
prospective-tested-hit-lists
Context-only references		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.comparison_group

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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

Comparison title
Re-ranking compounds that were synthesised and assayed
Context-only references		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.comparison_title

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.constraints

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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

Endpoint
Area under the ROC curve for separating measured binders from high-ranking docking false positives, printed on a 0-100 scale
Context-only references		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.endpoint

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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

Claimed field
links:assessed_by:hitdisc-20261022-protocol-kim-sigma2
Context-only references		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.field

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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

Headline metric
auroc
Context-only references		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.headline_metric

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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

Limitations
5 values
  • Only high-ranking docked molecules were synthesised, so the list is a biased sample of the 490-million library and no value from it estimates performance over a whole library.
  • The comparison is a retrospective re-ranking of a prospectively tested set, not a new prospective screen.
  • No training-overlap control is stated for this arm.
  • 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		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.limitations

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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

Pinned records
9 values
  • record id
    hitdisc-20261022-eval-kim-sigma2-kim-af3-lplddt
    fields
    • status
    • links
    • attributes.origin
    • attributes.comparison
    sha256
    54d7ea57dfb714244dc9b4c54ed0e460b1fd6ba590bed3e06424b70b34025792
  • record id
    hitdisc-20261022-eval-kim-sigma2-kim-boltz2-pic50
    fields
    • status
    • links
    • attributes.origin
    • attributes.comparison
    sha256
    e1625e6e2a69b15b6c286391f7bbe65d1c74192ac08744b1893a3316d48c5aa1
  • record id
    hitdisc-20261022-eval-kim-sigma2-kim-dock37
    fields
    • status
    • links
    • attributes.origin
    • attributes.comparison
    sha256
    072bcdbc3297eac35d074e238ecab85cf052b5c8c4801a1b25eb1bbfc79d82a9
  • record id
    hitdisc-20261022-protocol-kim-sigma2
    fields
    • status
    • name
    • description
    • facets
    • source_ids
    • links
    • attributes
    sha256
    7ee7da38ae50226ea990ccbe0210662d41c6ad281fce5159dc412bf4871cf396
  • record id
    hitdisc-20261022-result-kim-sigma2-kim-af3-lplddt-auc
    fields
    • status
    • attributes.metric
    • attributes.metric_qualifier
    • attributes.printed_value
    • attributes.numeric_value
    sha256
    3be2005e38657ec62af9002c5b3b87c068b629119904648a1fa2435d9ef1edcd
  • record id
    hitdisc-20261022-result-kim-sigma2-kim-boltz2-pic50-auc
    fields
    • status
    • attributes.metric
    • attributes.metric_qualifier
    • attributes.printed_value
    • attributes.numeric_value
    sha256
    a0b919ba6e97f34ab0d05a554db357f1135dc31df324e982b94e7129cdb2802b
  • record id
    hitdisc-20261022-result-kim-sigma2-kim-dock37-auc
    fields
    • status
    • attributes.metric
    • attributes.metric_qualifier
    • attributes.printed_value
    • attributes.numeric_value
    sha256
    169e32efa2b3363e47997168725bfe75609514573424f287da77856d40ebbb12
  • record id
    hitdisc-20261022-source-kim2026
    fields
    • status
    • attributes.artifact_sha256
    sha256
    8c250400b9ac77a8c25aa8ff203ea04473f5b3c98eeb1c49cb499d0a26b92a10
  • record id
    use-case-hit-discovery-virtual-screening
    fields
    • status
    • name
    • description
    • facets
    • attributes.question
    • attributes.decision
    • attributes.inputs
    • attributes.output
    • attributes.exclusions
    • attributes.setting
    • attributes.clinical_scope
    • attributes.intended_users
    sha256
    dc57177bbc7bd26bcb01b194ecc3598e987ff5dc02a07432c4585abfde8e97cc
Context-only references		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.pins

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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

Rationale
Direct: every compound in the list was synthesised and assayed, the labels are measured potencies with a stated threshold, the negatives are the false positives a real ultra-large docking screen produced, and DOCK3.7, the engine that produced the list, is scored on the same compounds. This is the use case's question asked on the hardest realistic negatives. Boltz-2 pIC50 separates binders best here (AUC 83.8), ahead of DOCK3.7 (78.8), while AF3 L-pLDDT is close to uninformative (56.1).
Context-only references		Kim, Correy, Hall et al. 2026, eLife 15:RP110475 (Europe PMC full text)

Original source ↗

hitdisc-20261022-protocol-kim-sigma2: see its source_locator

Version: PMC13657626 (eLife 2026;15:RP110475, version of record published 2026-10-12)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.rationale

Source artifact SHA-256: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6

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-kim-sigma2

field
links:assessed_by:hitdisc-20261022-protocol-kim-sigma2
value
hitdisc-20261022-protocol-kim-sigma2
relevance
direct
endpoint
Area under the ROC curve for separating measured binders from high-ranking docking false positives, printed on a 0-100 scale
rationale
Direct: every compound in the list was synthesised and assayed, the labels are measured potencies with a stated threshold, the negatives are the false positives a real ultra-large docking screen produced, and DOCK3.7, the engine that produced the list, is scored on the same compounds. This is the use case's question asked on the hardest realistic negatives. Boltz-2 pIC50 separates binders best here (AUC 83.8), ahead of DOCK3.7 (78.8), while AF3 L-pLDDT is close to uninformative (56.1).
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
Only high-ranking docked molecules were synthesised, so the list is a biased sample of the 490-million library and no value from it estimates performance over a whole library.; The comparison is a retrospective re-ranking of a prospectively tested set, not a new prospective screen.; No training-overlap control is stated for this arm.; 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-kim2026; locator: See the protocol record's source_locator
source locator
hitdisc-20261022-protocol-kim-sigma2: see its source_locator
headline metric
auroc
comparison group
prospective-tested-hit-lists
comparison title
Re-ranking compounds that were synthesised and assayed
stratum label
Sigma-2 receptor: 201 binders and 305 docking false positives
stratum order
1
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: 9be510b7b0cc152ff56a03c96877bf06b6a6bdeffdb4baecf8e999a6bf155aa6; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC13657626/fullTextXML; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json
reviewed evaluations
hitdisc-20261022-eval-kim-sigma2-kim-af3-lplddt; hitdisc-20261022-eval-kim-sigma2-kim-boltz2-pic50; hitdisc-20261022-eval-kim-sigma2-kim-dock37
pins
record id: hitdisc-20261022-eval-kim-sigma2-kim-af3-lplddt; fields: status; links; attributes.origin; attributes.comparison; sha256: 54d7ea57dfb714244dc9b4c54ed0e460b1fd6ba590bed3e06424b70b34025792; record id: hitdisc-20261022-eval-kim-sigma2-kim-boltz2-pic50; fields: status; links; attributes.origin; attributes.comparison; sha256: e1625e6e2a69b15b6c286391f7bbe65d1c74192ac08744b1893a3316d48c5aa1; record id: hitdisc-20261022-eval-kim-sigma2-kim-dock37; fields: status; links; attributes.origin; attributes.comparison; sha256: 072bcdbc3297eac35d074e238ecab85cf052b5c8c4801a1b25eb1bbfc79d82a9; record id: hitdisc-20261022-protocol-kim-sigma2; fields: status; name; description; facets; source_ids; links; attributes; sha256: 7ee7da38ae50226ea990ccbe0210662d41c6ad281fce5159dc412bf4871cf396; record id: hitdisc-20261022-result-kim-sigma2-kim-af3-lplddt-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: 3be2005e38657ec62af9002c5b3b87c068b629119904648a1fa2435d9ef1edcd; record id: hitdisc-20261022-result-kim-sigma2-kim-boltz2-pic50-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: a0b919ba6e97f34ab0d05a554db357f1135dc31df324e982b94e7129cdb2802b; record id: hitdisc-20261022-result-kim-sigma2-kim-dock37-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: 169e32efa2b3363e47997168725bfe75609514573424f287da77856d40ebbb12; record id: hitdisc-20261022-source-kim2026; fields: status; attributes.artifact_sha256; sha256: 8c250400b9ac77a8c25aa8ff203ea04473f5b3c98eeb1c49cb499d0a26b92a10; record id: use-case-hit-discovery-virtual-screening; fields: status; name; description; facets; attributes.question; attributes.decision; attributes.inputs; attributes.output; attributes.exclusions; attributes.setting; attributes.clinical_scope; attributes.intended_users; sha256: dc57177bbc7bd26bcb01b194ecc3598e987ff5dc02a07432c4585abfde8e97cc
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