Relevance of hitdisc-20261022-protocol-kim-d4 to use-case-hit-discovery-virtual-screening

Stable ID: hitdisc-20261022-use-case-mapping-kim-d4

field

links:assessed_by:hitdisc-20261022-protocol-kim-d4

value

hitdisc-20261022-protocol-kim-d4

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 as the sigma-2 arm. Here docking and Boltz-2 are indistinguishable at the precision the source prints (both AUC about 71) and AF3 L-pLDDT is worse than random (46.4), so the co-folding scores give no advantage over the docking engine that generated the list.

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 source prints a single approximate value, 'both with AUC ~ 71', for DOCK3.7 and Boltz-2 pIC50; no separate figure is given, so neither result carries a numeric value.; Only high-ranking docked molecules were synthesised, so the list is a biased sample of the 138-million library.; 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-d4: 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

Dopamine D4 receptor: 205 binders and 336 docking false positives

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: 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-d4-kim-af3-lplddt; hitdisc-20261022-eval-kim-d4-kim-boltz2-pic50; hitdisc-20261022-eval-kim-d4-kim-dock37

pins

record id: hitdisc-20261022-eval-kim-d4-kim-af3-lplddt; fields: status; links; attributes.origin; attributes.comparison; sha256: a7fefbc90b2025d276048acefcf45e2fc7c0d9d3233a893b422348968c4bd30c; record id: hitdisc-20261022-eval-kim-d4-kim-boltz2-pic50; fields: status; links; attributes.origin; attributes.comparison; sha256: 10223274868ad3fce844695c78df23aa42f1004ae1aaf9f12a2c0b3da337a1ee; record id: hitdisc-20261022-eval-kim-d4-kim-dock37; fields: status; links; attributes.origin; attributes.comparison; sha256: d419a1a4fe8691c462518501c7ba15a59855ff96345ce0ce52739362849d78be; record id: hitdisc-20261022-protocol-kim-d4; fields: status; name; description; facets; source_ids; links; attributes; sha256: 40da42c7a9dba319aaef86925553ae0fe3f7d8c814526aeccbe2ab50ed943ea6; record id: hitdisc-20261022-result-kim-d4-kim-af3-lplddt-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: 375dac55956cce37580c4d0f23a9e5e914666f5594bda43de23bd884b8c05a8f; record id: hitdisc-20261022-result-kim-d4-kim-boltz2-pic50-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: dff4bfa772350670074626c236272463fa84ac13a73f2f6b883f01903c30545e; record id: hitdisc-20261022-result-kim-d4-kim-dock37-auc; fields: status; attributes.metric; attributes.metric_qualifier; attributes.printed_value; attributes.numeric_value; sha256: dff4bfa772350670074626c236272463fa84ac13a73f2f6b883f01903c30545e; 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