Dataset

CACHE #3 Round 1 compound library

The 1739 commercially available compounds selected by the 23 CACHE #3 workflows, synthesised by Enamine and assayed against the SARS-CoV-2 Nsp3 macrodomain.

Evaluation results

42 evaluations · 332 results. Different protocols are not a single leaderboard.

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Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: CACHE #3 workflow WF1687	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	275 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 WF1687: 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 = 1687, column L ('predicted active')
Configuration: CACHE #3 workflow WF1687	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 WF1687: 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 = 1687, column M ('predicted weak')
Configuration: CACHE #3 workflow WF1687	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	2 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 WF1687: 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 = 1687, column N ('tier 1 hits predicted active')
Configuration: CACHE #3 workflow WF1687	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 WF1687: 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 = 1687, column O ('tier 2 hits predicted active')
Configuration: CACHE #3 workflow WF1687	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 WF1687: 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 = 1687, column P ('tier 1 hits predicted weak')
Configuration: CACHE #3 workflow WF1687	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 WF1687: 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 = 1687, column Q ('tier 2 hits predicted weak')
Configuration: CACHE #3 workflow WF1687	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	7.27 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 WF1687: 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 = 1687, column R ('Normalized tier 1 hits predicted active')
Configuration: CACHE #3 workflow WF1687	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	58.2 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 WF1687: 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 = 1687, column S ('Normalized tier 2 hits predicted active')
Configuration: CACHE #3 workflow WF1687	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	65.5 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 WF1687: 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 = 1687, column T ('(unnamed final column)')
Configuration: CACHE #3 workflow WF1689	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	516 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 WF1689: 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 = 1689, column L ('predicted active')
Configuration: CACHE #3 workflow WF1689	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 WF1689: 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 = 1689, column M ('predicted weak')
Configuration: CACHE #3 workflow WF1689	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-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 WF1689: 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 = 1689, column N ('tier 1 hits predicted active')
Configuration: CACHE #3 workflow WF1689	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-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 WF1689: 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 = 1689, column O ('tier 2 hits predicted active')
Configuration: CACHE #3 workflow WF1689	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 WF1689: 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 = 1689, column P ('tier 1 hits predicted weak')
Configuration: CACHE #3 workflow WF1689	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 WF1689: 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 = 1689, column Q ('tier 2 hits predicted weak')
Configuration: CACHE #3 workflow WF1689	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	0 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 WF1689: 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 = 1689, column R ('Normalized tier 1 hits predicted active')
Configuration: CACHE #3 workflow WF1689	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	0 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 WF1689: 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 = 1689, column S ('Normalized tier 2 hits predicted active')
Configuration: CACHE #3 workflow WF1689	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	0 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 WF1689: 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 = 1689, column T ('(unnamed final column)')
Configuration: CACHE #3 workflow WF1690	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	161 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 WF1690: 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 = 1690, column L ('predicted active')
Configuration: CACHE #3 workflow WF1690	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 WF1690: 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 = 1690, column M ('predicted weak')
Configuration: CACHE #3 workflow WF1690	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-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 WF1690: 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 = 1690, column N ('tier 1 hits predicted active')
Configuration: CACHE #3 workflow WF1690	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	6 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 WF1690: 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 = 1690, column O ('tier 2 hits predicted active')
Configuration: CACHE #3 workflow WF1690	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 WF1690: 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 = 1690, column P ('tier 1 hits predicted weak')
Configuration: CACHE #3 workflow WF1690	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 WF1690: 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 = 1690, column Q ('tier 2 hits predicted weak')
Configuration: CACHE #3 workflow WF1690	Protocol: CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8) Dataset: CACHE #3 Round 1 compound library	0 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 WF1690: 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 = 1690, column R ('Normalized tier 1 hits predicted active')

Source checking is not independent reproduction. Release 2026-10-22-1b7cf027e4f6.

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Readiness checks, gaps and artifacts

Release 2026-10-22-1b7cf027e4f6 · Evidence verified: Not verified

Evidence incomplete

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Verified: Not verified

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Evidence

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Evidence table

Inspect claims, sources and review details

Trace each statement to its source and review. A context-only reference supports the record generally; it does not verify an individual field. Source checking does not reproduce an experiment.

One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.

10 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-10-22-1b7cf027e4f6
Property and statement	Original source and location	Review and provenance
Access Per-compound data in Tables S2 and S3 of the Supporting Information Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.access` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Assay HTRF at 100 uM measuring displacement of an ADPr peptide, then a three-point dose response at 25, 50 and 100 uM, then surface plasmon resonance; crystal soaking in parallel Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.assay` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Label semantics Positive: experimentally confirmed hit by HTRF and surface plasmon resonance, scored by the Hit Evaluation Committee. 28 of the 1739 advanced to Round 2; 29 confirmed hits scored above 15 and were clustered into four Tier 1 (chemically novel) and 25 Tier 2 compounds. Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.label_semantics` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Population 1739 compounds selected by 23 workflows, 41 to 99 per workflow; 1592 had a Tanimoto distance greater than 0.6 from the 61 previously published Nsp3-Mac1 ligands and only six had a distance below 0.35 Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.population` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Source location Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.source_locator` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Split Whole Round 1 library; no training or test split applies Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.split` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Total 1739 Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.total` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Version CACHE #3 Round 1 as published 2026-01-21 Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.version` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Description The 1739 commercially available compounds selected by the 23 CACHE #3 workflows, synthesised by Enamine and assayed against the SARS-CoV-2 Nsp3 macrodomain. Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `description` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record
Name CACHE #3 Round 1 compound library Context-only references	Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Original source ↗ Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4 Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) Retrieved: 2026-10-22T11:52:32Z	not individually reviewed No individual claim review recorded Audit details Field: `name` Source artifact SHA-256: `43b920ac9f67fac3560bcf7d24a79f76b9a0d0d962088dfe4081742ec7b9b071` Hash scope: Hash scope not separately documented; inspect source record

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

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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)

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Stable ID: hitdisc-20261022-dataset-cache3-round1

areas: molecular-interactions
contexts: research
version: CACHE #3 Round 1 as published 2026-01-21
split: Whole Round 1 library; no training or test split applies
population: 1739 compounds selected by 23 workflows, 41 to 99 per workflow; 1592 had a Tanimoto distance greater than 0.6 from the 61 previously published Nsp3-Mac1 ligands and only six had a distance below 0.35
label semantics: Positive: experimentally confirmed hit by HTRF and surface plasmon resonance, scored by the Hit Evaluation Committee. 28 of the 1739 advanced to Round 2; 29 confirmed hits scored above 15 and were clustered into four Tier 1 (chemically novel) and 25 Tier 2 compounds.
total: 1739
assay: HTRF at 100 uM measuring displacement of an ADPr peptide, then a three-point dose response at 25, 50 and 100 uM, then surface plasmon resonance; crystal soaking in parallel
access: Per-compound data in Tables S2 and S3 of the Supporting Information
source locator: Results 'Compounds Were Drug-like and Chemically Diverse' and 'Discovering Chemically Novel Ligands Was Challenging'; Figure 4
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

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