CACHE Challenge #3
Blinded prospective community challenge in which computational teams select commercially available compounds for a named target, the organisers synthesise and assay them, and confirmed hits are scored by an independent Hit Evaluation Committee.
Results are recorded on the linked protocols, tasks or configurations listed below. Their settings and evaluations are kept separate.
Overview
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Results on linked records
This benchmark has no results of its own in this release. 2 linked records have results. They are not assigned to the underlying benchmark: each record keeps its own settings and evaluations, and its scores are on its own page.
- CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Protocol · part of this benchmark · 19 evaluations · 171 results
- CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Protocol · part of this benchmark · 23 evaluations · 161 results
Methods and evaluation design
Procedure, tasks and evaluated configurations
Baseline coverage
Reference methods help show what a model adds beyond simple controls. We track a null control and a conventional method for each protocol.
0 of 4 active baseline roles have published Rewire measurements in this release. Measurements on a selected protocol do not establish coverage of an entire suite.
Baseline status by linked protocol
Protocol coverage CSV (gzip) · Model evaluation matrix (gzip) · Source table (gzip) · Release and checksums (gzip)
Coverage is derived from release 2026-10-22-1b7cf027e4f6. Source citations describe the original records; they do not validate an unreviewed baseline proposal. No results have been generated by this audit.
Run instructions
No runnable recipe has been reviewed for this benchmark. Dataset access, model requirements, licences and compute requirements must be checked against its sources before execution.
Strengths, limitations and unresolved questions
Evidence
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Evidence table
Inspect claims, sources and review details
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Sources and history
Release 2026-10-22-1b7cf027e4f6 · Record review: source checked
1 source record and release history
- Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) · Original source · PMC12892310 (J Chem Inf Model, published 2026-01-21)
Technical metadata and extraction receipts
Stable ID: hitdisc-20261022-benchmark-cache3
- areas
- molecular-interactions
- contexts
- research
- entity level
- challenge
- task
- Prospective hit identification for the SARS-CoV-2 Nsp3 macrodomain (Mac1)
- scope note
- Round 1 (hit identification): each of 23 workflows selected up to 100 commercially available compounds; 1739 were synthesised by Enamine and tested. All 1739 were screened at 100 uM by homogeneous time-resolved fluorescence (HTRF); 302 reduced the binding signal by 30% or more in at least one of two duplicates or gave ambiguous data and went to a limited three-point dose response, then to surface plasmon resonance; 28 advanced to Round 2. In parallel all 1739 were soaked with crystallised Nsp3-Mac1, giving complex structures for 44. Round 2 (hit expansion): up to 50 close analogues per team, 296 compounds tested, 84 confirmed. Teams were also asked to predict actives from the merged library of all 1739 Round 1 compounds, so that every workflow ran on the same library; confirmed hits with a score above 15 were clustered into four chemically novel Tier 1 compounds and 25 Tier 2 compounds.
- source locator
- Results 'Compounds Were Drug-like and Chemically Diverse', 'Discovering Chemically Novel Ligands Was Challenging', 'Selection and Experimental Testing of Round 2 Compounds'; Figure 6 caption
- limitations
- The challenge scores confirmed hits with an activity score set by a Hit Evaluation Committee and a novelty score voted by three chemists. It does not publish a per-workflow hit rate.; Targets and libraries were chosen by the organisers and predictions were submitted before testing, so there is no training-overlap control in the usual sense; the Nsp3-Mac1 binding features were already well documented, and 61 Mac1 ligands had been published.; Only the published CACHE #3 round is extracted here. The CACHE #1 and #2 results papers (doi 10.1021/acs.jcim.4c01267 and 10.1021/acs.jcim.5c00535) are not open access and were not retrieved.
- 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: Record checked against the pinned source and the record contract. Transcription checked; not reproduced and not reviewed by a human scientist.; artifact sha256: 43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12892310/fullTextXML; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json
Related records
- subject: CACHE #3 carboxylic acid penalty in table S8
- subject: CACHE #3 table S8 has an unlabelled first column
- subject: CACHE #3 supporting sheets not extracted
- part of: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8)
- part of: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8)