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CACHE #3 workflow WF1700

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

2 evaluations · 16 results

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Evaluations and results

2 evaluations · 16 results. Different protocols are not a single leaderboard.

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	Protocol and dataset	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 normalized hit score (Confirmed Tier 1 (chemically novel) hits among the workflow's predicted actives on the merged 1739-compound library, per 1000 compounds predicted active. The cell is stored as the formula 1000*N/L, that is 1000 times the Tier 1 count in column N divided by the predicted-active count in column L.)	Cache challenge normalized hit score (Confirmed Tier 1 and Tier 2 hits combined among the workflow's predicted actives on the merged 1739-compound library, per 1000 compounds predicted active. The cell is stored as the formula R+S, the sum of the two preceding columns.)	Cache challenge normalized hit score (Confirmed Tier 2 (not novel) hits among the workflow's predicted actives on the merged 1739-compound library, per 1000 compounds predicted active. The cell is stored as the formula 1000*O/L, that is 1000 times the Tier 2 count in column O divided by the predicted-active count in column L.)	Cache challenge novelty score (Highest chemical novelty score among the workflow's confirmed Round 1 hits)	Count (Compounds of the merged 1739-compound Round 1 library the workflow predicted to be active)	Count (Compounds of the merged 1739-compound Round 1 library the workflow predicted to be weakly active)	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 (Confirmed Tier 1 (chemically novel) hits among the workflow's predicted-active compounds on the merged library)	Count (Confirmed Tier 1 (chemically novel) hits among the workflow's predicted-weak compounds on the merged library)	Count (Confirmed Tier 2 (not novel) hits among the workflow's predicted-active compounds on the merged library)	Count (Confirmed Tier 2 (not novel) hits among the workflow's predicted-weak compounds on the merged library)	Count (Experimentally confirmed hits among the compounds the workflow selected)
CACHE #3 workflow WF1700Evaluation	CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8)	21.3	21.3	21.3	Not reported	Not reported	Not reported	3	Not reported	Not reported	73	1	Not reported	Not reported	Not reported	Not reported	1
CACHE #3 workflow WF1700Evaluation	CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8)	Not reported	Not reported	Not reported	6.72	33.6	26.9	Not reported	595	0	Not reported	Not reported	4	0	16	0	Not reported

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Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	595 Count (Compounds of the merged 1739-compound Round 1 library the workflow predicted to be active) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column L ('predicted active')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	0 Count (Compounds of the merged 1739-compound Round 1 library the workflow predicted to be weakly active) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column M ('predicted weak')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	4 Count (Confirmed Tier 1 (chemically novel) hits among the workflow's predicted-active compounds on the merged library) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column N ('tier 1 hits predicted active')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	16 Count (Confirmed Tier 2 (not novel) hits among the workflow's predicted-active compounds on the merged library) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column O ('tier 2 hits predicted active')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	0 Count (Confirmed Tier 1 (chemically novel) hits among the workflow's predicted-weak compounds on the merged library) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column P ('tier 1 hits predicted weak')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	0 Count (Confirmed Tier 2 (not novel) hits among the workflow's predicted-weak compounds on the merged library) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column Q ('tier 2 hits predicted weak')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	6.72 Cache challenge normalized hit score (Confirmed Tier 1 (chemically novel) hits among the workflow's predicted actives on the merged 1739-compound library, per 1000 compounds predicted active. The cell is stored as the formula 1000*N/L, that is 1000 times the Tier 1 count in column N divided by the predicted-active count in column L.) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column R ('Normalized tier 1 hits predicted active')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	26.9 Cache challenge normalized hit score (Confirmed Tier 2 (not novel) hits among the workflow's predicted actives on the merged 1739-compound library, per 1000 compounds predicted active. The cell is stored as the formula 1000*O/L, that is 1000 times the Tier 2 count in column O divided by the predicted-active count in column L.) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column S ('Normalized tier 2 hits predicted active')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	33.6 Cache challenge normalized hit score (Confirmed Tier 1 and Tier 2 hits combined among the workflow's predicted actives on the merged 1739-compound library, per 1000 compounds predicted active. The cell is stored as the formula R+S, the sum of the two preceding columns.) 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 WF1700: merged library outcome hitdisc-20261022-protocol-cache3-merged-library Aggregation: Not reported Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx · Sheet 'S8', row with Workflow = 1700, column T ('(unnamed final column)')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	73 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 WF1700: 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 = 1700, column D ('Compounds tested')
Configuration: CACHE #3 workflow WF1700	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 WF1700: 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 = 1700, column E ('Hits')
Configuration: CACHE #3 workflow WF1700	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 WF1700: 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 = 1700, column F ('Chemically Novel Hits')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	21.3 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 WF1700: 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 = 1700, column G ('Score of best hit')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	21.3 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 WF1700: 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 = 1700, column H ('Aggregated score')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	3 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 WF1700: 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 = 1700, column I ('Top novelty score')
Configuration: CACHE #3 workflow WF1700	Protocol: CACHE #3 Round 1 own-selection outcome per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	21.3 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 WF1700: 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 = 1700, column J ('Top score of novel hits')

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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-wf1700

areas: molecular-interactions
contexts: research
method types: conventional_pipeline
reported name: WF1700
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 = 1700
provenance note: Blinded CACHE #3 Round 1 submission WF1700. Participant as printed: Keunwan Park [Korea Institute of Science and Technology]. No entity-level record was created for the workflow: its computational steps appear only in figures, which this batch does not read.

Related records

system: CACHE #3 workflow WF1700: merged library outcome
system: CACHE #3 workflow WF1700: own selection outcome

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