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

Stable ID: hitdisc-20261022-use-case-mapping-kim-ampc

field

links:assessed_by:hitdisc-20261022-protocol-kim-ampc

value

hitdisc-20261022-protocol-kim-ampc

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, on the same grounds, and the largest of the three lists. Docking is clearly the strongest arm here (AUC 76.5) ahead of Boltz-2 pIC50 (68.1) and AF3 L-pLDDT (60.5), which is the opposite ordering to the decoy benchmarks.

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 1,293 tested compounds were sampled from scoring bins within the top 1% of 1.7 billion docked molecules, so the list is a biased sample of the library.; The activity threshold for a true hit on this target is an apparent Ki below 400 uM, far weaker than the thresholds used for the two receptors.; 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-ampc: 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

AmpC beta-lactamase: 247 inhibitors and 1,046 docking false positives

stratum order

3

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-ampc-kim-af3-lplddt; hitdisc-20261022-eval-kim-ampc-kim-boltz2-pic50; hitdisc-20261022-eval-kim-ampc-kim-dock37

pins

record id: hitdisc-20261022-eval-kim-ampc-kim-af3-lplddt; fields: status; links; attributes.origin; attributes.comparison; sha256: 14774b9d3669470edc9773add4d85a02182d725201945752a07dd180ac7ca54d; record id: hitdisc-20261022-eval-kim-ampc-kim-boltz2-pic50; fields: status; links; attributes.origin; attributes.comparison; sha256: 870819085c0ee92745817d1235fc0d9ac4f420e95131d8f783955455dbc17871; record id: hitdisc-20261022-eval-kim-ampc-kim-dock37; fields: status; links; attributes.origin; attributes.comparison; sha256: cd53705e61650a0d007115f1f449327072d2b5f9f6f000f8a1073f2de845a45b; record id: hitdisc-20261022-protocol-kim-ampc; fields: status; name; description; facets; source_ids; links; attributes; sha256: dbc0c64d0604901186a44277cb5d34505131c584079f161456f7e3138eb5e979; record id: hitdisc-20261022-result-kim-ampc-kim-af3-lplddt-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: 4587d34cc8fafcfe861f153e8e753e02da660aec94e6691df9c6d901bb7bfc6e; record id: hitdisc-20261022-result-kim-ampc-kim-boltz2-pic50-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: 825eec3c0491f48445fbb9ee53f727be69f36734e8da181158a27e5b871dd949; record id: hitdisc-20261022-result-kim-ampc-kim-dock37-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: 5ad304e4bb9dcd786e966b37895d9467a6b9b3970dc867b898d3bdc5e1e503eb; 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

• subject: Find hits for a target by virtual screening