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CACHE #3 workflow WF1716

Selects commercially available compounds predicted to bind the SARS-CoV-2 Nsp3 macrodomain, and ranks the merged Round 1 library for predicted activity.

1 evaluation · 7 results

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Evaluations and results

1 evaluation · 7 results. Different protocols are not a single leaderboard.

Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) · Dataset: CACHE #3 Round 1 compound library

Sorted by Cache challenge activity score (Activity score of the workflow's best confirmed Round 1 hit that was judged chemically novel) (higher is better). The best value in each column is highlighted. Decimals are rounded for display; each value links to the printed value and its source.

Tested configuration	Cache challenge activity score (Activity score of the workflow's best confirmed Round 1 hit that was judged chemically novel)	Cache challenge activity score (Activity score of the workflow's best confirmed Round 1 hit)	Cache challenge activity score (Sum of the activity scores of all the workflow's confirmed Round 1 hits)	Cache challenge novelty score (Highest chemical novelty score among the workflow's confirmed Round 1 hits)	Count (Compounds the workflow selected that were synthesised and experimentally tested)	Count (Confirmed hits the Hit Evaluation Committee judged chemically novel, among the compounds the workflow selected)	Count (Experimentally confirmed hits among the compounds the workflow selected)
CACHE #3 workflow WF1716Evaluation	18.1	18.1	18.1	2	51	1	1

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Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: CACHE #3 workflow WF1716	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	51 Count (Compounds the workflow selected that were synthesised and experimentally tested) count · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source CACHE #3 workflow WF1716: own selection outcome hitdisc-20261022-protocol-cache3-own-selection Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1716, column D ('Compounds tested')
Configuration: CACHE #3 workflow WF1716	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	1 Count (Experimentally confirmed hits among the compounds the workflow selected) count · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source CACHE #3 workflow WF1716: own selection outcome hitdisc-20261022-protocol-cache3-own-selection Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1716, column E ('Hits')
Configuration: CACHE #3 workflow WF1716	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	1 Count (Confirmed hits the Hit Evaluation Committee judged chemically novel, among the compounds the workflow selected) count · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source CACHE #3 workflow WF1716: own selection outcome hitdisc-20261022-protocol-cache3-own-selection Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1716, column F ('Chemically Novel Hits')
Configuration: CACHE #3 workflow WF1716	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	18.1 Cache challenge activity score (Activity score of the workflow's best confirmed Round 1 hit) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source CACHE #3 workflow WF1716: own selection outcome hitdisc-20261022-protocol-cache3-own-selection Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1716, column G ('Score of best hit')
Configuration: CACHE #3 workflow WF1716	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	18.1 Cache challenge activity score (Sum of the activity scores of all the workflow's confirmed Round 1 hits) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source CACHE #3 workflow WF1716: own selection outcome hitdisc-20261022-protocol-cache3-own-selection Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1716, column H ('Aggregated score')
Configuration: CACHE #3 workflow WF1716	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	2 Cache challenge novelty score (Highest chemical novelty score among the workflow's confirmed Round 1 hits) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source CACHE #3 workflow WF1716: own selection outcome hitdisc-20261022-protocol-cache3-own-selection Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1716, column I ('Top novelty score')
Configuration: CACHE #3 workflow WF1716	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	18.1 Cache challenge activity score (Activity score of the workflow's best confirmed Round 1 hit that was judged chemically novel) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source CACHE #3 workflow WF1716: own selection outcome hitdisc-20261022-protocol-cache3-own-selection Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1716, column J ('Top score of novel hits')

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

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Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Original source · ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310

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Technical metadata and extraction receipts

Stable ID: hitdisc-20261022-config-cache3-wf1716

areas: molecular-interactions
contexts: research
method types: conventional_pipeline
reported name: WF1716
configuration type: paper_evaluation
foundation model eligible: false
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: 5e655da5728da46c6a57882c5fef0643c057536d7897d16b9c98f6d55c12f5fe; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12892310/supplementaryFiles; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json
missing metadata: version: reason: unreported; note: Workflow components are shown only in Figures 2, 7 and 8 of the article; no version or software list is printed in text
source locator: Sheet 'S8', row with Workflow = 1716
provenance note: Blinded CACHE #3 Round 1 submission WF1716. Participant as printed: Minghu Song [U Connecticut]. No entity-level record was created for the workflow: its computational steps appear only in figures, which this batch does not read.

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system: CACHE #3 workflow WF1716: own selection outcome

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