CACHE #3 merged-library protocol: normalised columns described by their stored formula
Metric definition and attributes: limitations of CACHE #3 merged Round 1 library prediction per workflow (Herasymenko et al. 2026 Table S8)
Every workflow was applied to the merged library of all 1739 Round 1 compounds. Confirmed hits with a score above 15 were clustered into four chemically novel Tier 1 compounds and 25 Tier 2 compounds. Columns L to Q are counts. Columns R, S and T are stored as the formulas 1000*N/L, 1000*O/L and R+S, so they are confirmed Tier 1 or Tier 2 hits per 1000 compounds predicted active; the Figure 6c caption's wording, 'the aggregated score of all compounds predicted active divided by the number of compounds predicted to be actives', does not describe that formula. || ["The library is the union of what the 23 workflows themselves selected, so it is not an independent library and each workflow's own picks are in it.", "Four of the 23 workflows (1694, 1695, 1716, 1717) have no values printed in these columns; they are recorded as absent, not as zero.", "Only 29 confirmed hits scored above 15, four of them chemically novel, so the Tier 1 counts rest on four compounds in total.", "The two normalised columns are labelled as counts of hits while the Figure 6c caption defines the normalised quantity as an aggregated score divided by the number of compounds predicted active. The stored cell formulas (1000*N/L and 1000*O/L) agree with the column labels and not with the caption. The sheet's final column has no printed header at all; its formula is R+S.", "Columns L to Q are counts of compounds, not rates. Columns R, S and T are rates: the workbook stores them as 1000*N/L, 1000*O/L and R+S, so each is confirmed Tier 1 or Tier 2 hits per 1000 compounds predicted active. Predicting the merged library is also not the same task as selecting compounds to synthesise.", "The article is internally inconsistent about Figure 6. The Results section 'Trends and Strategies from the Best Performing Computational Workflows' calls panels a, b and c 'top scoring compounds, top hit rates, and top selections from the merged Round 1 library', while the Figure 6 caption calls panel b 'the aggregated score of all Round 1 hits' and panel c the normalised Tier 1 and Tier 2 counts. The body text therefore calls an aggregated score a hit rate. No value in this batch is taken from Figure 6; every value is from sheet S8."]
The protocol said the counts 'are not hit rates' and left the label-versus-caption disagreement unresolved. The stored formulas resolve it: columns R, S and T are rates.
Evidence
Source checking verifies the cited claim or transcription. It does not establish independent reproduction.
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.
14 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Claimed field attributes.metric_definition and attributes.limitations Context-only references | Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Claimed field attributes.metric_definition and attributes.limitations Context-only references | Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22. Archive member: ci5c02441_si_002.xlsx |
| Previous value Every workflow was applied to the merged library of all 1739 Round 1 compounds. Confirmed hits with a score above 15 were clustered into four chemically novel Tier 1 compounds and 25 Tier 2 compounds. The normalised columns are, in the article's words, 'the aggregated score of all compounds predicted active divided by the number of compounds predicted to be actives'. || ["The library is the union of what the 23 workflows themselves selected, so it is not an independent library and each workflow's own picks are in it.", "Four of the 23 workflows (1694, 1695, 1716, 1717) have no values printed in these columns; they are recorded as absent, not as zero.", "Only 29 confirmed hits scored above 15, four of them chemically novel, so the Tier 1 counts rest on four compounds in total.", "The two normalised columns are labelled as counts of hits but the Figure 6 caption defines them as an aggregated score divided by the number of compounds predicted active; the label and the definition do not agree, and the sheet's final column has no printed header at all.", "Predicting the merged library is not the same task as selecting compounds to synthesise, and the counts here are not hit rates."] Context-only references | Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Previous value Every workflow was applied to the merged library of all 1739 Round 1 compounds. Confirmed hits with a score above 15 were clustered into four chemically novel Tier 1 compounds and 25 Tier 2 compounds. The normalised columns are, in the article's words, 'the aggregated score of all compounds predicted active divided by the number of compounds predicted to be actives'. || ["The library is the union of what the 23 workflows themselves selected, so it is not an independent library and each workflow's own picks are in it.", "Four of the 23 workflows (1694, 1695, 1716, 1717) have no values printed in these columns; they are recorded as absent, not as zero.", "Only 29 confirmed hits scored above 15, four of them chemically novel, so the Tier 1 counts rest on four compounds in total.", "The two normalised columns are labelled as counts of hits but the Figure 6 caption defines them as an aggregated score divided by the number of compounds predicted active; the label and the definition do not agree, and the sheet's final column has no printed header at all.", "Predicting the merged library is not the same task as selecting compounds to synthesise, and the counts here are not hit rates."] Context-only references | Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22. Archive member: ci5c02441_si_002.xlsx |
| Source location Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Context-only references | Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Source location Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Context-only references | Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22. Archive member: ci5c02441_si_002.xlsx |
| Claimed value Every workflow was applied to the merged library of all 1739 Round 1 compounds. Confirmed hits with a score above 15 were clustered into four chemically novel Tier 1 compounds and 25 Tier 2 compounds. Columns L to Q are counts. Columns R, S and T are stored as the formulas 1000*N/L, 1000*O/L and R+S, so they are confirmed Tier 1 or Tier 2 hits per 1000 compounds predicted active; the Figure 6c caption's wording, 'the aggregated score of all compounds predicted active divided by the number of compounds predicted to be actives', does not describe that formula. || ["The library is the union of what the 23 workflows themselves selected, so it is not an independent library and each workflow's own picks are in it.", "Four of the 23 workflows (1694, 1695, 1716, 1717) have no values printed in these columns; they are recorded as absent, not as zero.", "Only 29 confirmed hits scored above 15, four of them chemically novel, so the Tier 1 counts rest on four compounds in total.", "The two normalised columns are labelled as counts of hits while the Figure 6c caption defines the normalised quantity as an aggregated score divided by the number of compounds predicted active. The stored cell formulas (1000*N/L and 1000*O/L) agree with the column labels and not with the caption. The sheet's final column has no printed header at all; its formula is R+S.", "Columns L to Q are counts of compounds, not rates. Columns R, S and T are rates: the workbook stores them as 1000*N/L, 1000*O/L and R+S, so each is confirmed Tier 1 or Tier 2 hits per 1000 compounds predicted active. Predicting the merged library is also not the same task as selecting compounds to synthesise.", "The article is internally inconsistent about Figure 6. The Results section 'Trends and Strategies from the Best Performing Computational Workflows' calls panels a, b and c 'top scoring compounds, top hit rates, and top selections from the merged Round 1 library', while the Figure 6 caption calls panel b 'the aggregated score of all Round 1 hits' and panel c the normalised Tier 1 and Tier 2 counts. The body text therefore calls an aggregated score a hit rate. No value in this batch is taken from Figure 6; every value is from sheet S8."] Context-only references | Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Claimed value Every workflow was applied to the merged library of all 1739 Round 1 compounds. Confirmed hits with a score above 15 were clustered into four chemically novel Tier 1 compounds and 25 Tier 2 compounds. Columns L to Q are counts. Columns R, S and T are stored as the formulas 1000*N/L, 1000*O/L and R+S, so they are confirmed Tier 1 or Tier 2 hits per 1000 compounds predicted active; the Figure 6c caption's wording, 'the aggregated score of all compounds predicted active divided by the number of compounds predicted to be actives', does not describe that formula. || ["The library is the union of what the 23 workflows themselves selected, so it is not an independent library and each workflow's own picks are in it.", "Four of the 23 workflows (1694, 1695, 1716, 1717) have no values printed in these columns; they are recorded as absent, not as zero.", "Only 29 confirmed hits scored above 15, four of them chemically novel, so the Tier 1 counts rest on four compounds in total.", "The two normalised columns are labelled as counts of hits while the Figure 6c caption defines the normalised quantity as an aggregated score divided by the number of compounds predicted active. The stored cell formulas (1000*N/L and 1000*O/L) agree with the column labels and not with the caption. The sheet's final column has no printed header at all; its formula is R+S.", "Columns L to Q are counts of compounds, not rates. Columns R, S and T are rates: the workbook stores them as 1000*N/L, 1000*O/L and R+S, so each is confirmed Tier 1 or Tier 2 hits per 1000 compounds predicted active. Predicting the merged library is also not the same task as selecting compounds to synthesise.", "The article is internally inconsistent about Figure 6. The Results section 'Trends and Strategies from the Best Performing Computational Workflows' calls panels a, b and c 'top scoring compounds, top hit rates, and top selections from the merged Round 1 library', while the Figure 6 caption calls panel b 'the aggregated score of all Round 1 hits' and panel c the normalised Tier 1 and Tier 2 counts. The body text therefore calls an aggregated score a hit rate. No value in this batch is taken from Figure 6; every value is from sheet S8."] Context-only references | Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22. Archive member: ci5c02441_si_002.xlsx |
| Description The protocol said the counts 'are not hit rates' and left the label-versus-caption disagreement unresolved. The stored formulas resolve it: columns R, S and T are rates. Context-only references | Herasymenko et al. 2026, J Chem Inf Model (CACHE Challenge #3, Europe PMC full text) Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: PMC12892310 (J Chem Inf Model, published 2026-01-21) | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Description The protocol said the counts 'are not hit rates' and left the label-versus-caption disagreement unresolved. The stored formulas resolve it: columns R, S and T are rates. Context-only references | Herasymenko et al. 2026, CACHE Challenge #3, Supporting Information workbook ci5c02441_si_002.xlsx Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows' Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: ci5c02441_si_002.xlsx, member of the Europe PMC supplementary archive of PMC12892310 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: artifact_sha256 is the SHA-256 of the member file ci5c02441_si_002.xlsx. The Europe PMC supplementaryFiles endpoint assembles a zip per request, so the archive's own hash is not stable; the member file's bytes are. The publisher's direct supplement URL (https://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5c02441/suppl_file/ci5c02441_si_002.xlsx) returned HTTP 403 on 2026-10-22. Archive member: ci5c02441_si_002.xlsx |
Sources and history
Release 2026-10-22-1b7cf027e4f6 · Record review: source checked
2 source records and release history
- 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
- 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: metadata-correction-0b4159ea151a8bba6471
- areas
- molecular-interactions
- contexts
- research
- field
- attributes.metric_definition and attributes.limitations
- previous value
- Every workflow was applied to the merged library of all 1739 Round 1 compounds. Confirmed hits with a score above 15 were clustered into four chemically novel Tier 1 compounds and 25 Tier 2 compounds. The normalised columns are, in the article's words, 'the aggregated score of all compounds predicted active divided by the number of compounds predicted to be actives'. || ["The library is the union of what the 23 workflows themselves selected, so it is not an independent library and each workflow's own picks are in it.", "Four of the 23 workflows (1694, 1695, 1716, 1717) have no values printed in these columns; they are recorded as absent, not as zero.", "Only 29 confirmed hits scored above 15, four of them chemically novel, so the Tier 1 counts rest on four compounds in total.", "The two normalised columns are labelled as counts of hits but the Figure 6 caption defines them as an aggregated score divided by the number of compounds predicted active; the label and the definition do not agree, and the sheet's final column has no printed header at all.", "Predicting the merged library is not the same task as selecting compounds to synthesise, and the counts here are not hit rates."]
- value
- Every workflow was applied to the merged library of all 1739 Round 1 compounds. Confirmed hits with a score above 15 were clustered into four chemically novel Tier 1 compounds and 25 Tier 2 compounds. Columns L to Q are counts. Columns R, S and T are stored as the formulas 1000*N/L, 1000*O/L and R+S, so they are confirmed Tier 1 or Tier 2 hits per 1000 compounds predicted active; the Figure 6c caption's wording, 'the aggregated score of all compounds predicted active divided by the number of compounds predicted to be actives', does not describe that formula. || ["The library is the union of what the 23 workflows themselves selected, so it is not an independent library and each workflow's own picks are in it.", "Four of the 23 workflows (1694, 1695, 1716, 1717) have no values printed in these columns; they are recorded as absent, not as zero.", "Only 29 confirmed hits scored above 15, four of them chemically novel, so the Tier 1 counts rest on four compounds in total.", "The two normalised columns are labelled as counts of hits while the Figure 6c caption defines the normalised quantity as an aggregated score divided by the number of compounds predicted active. The stored cell formulas (1000*N/L and 1000*O/L) agree with the column labels and not with the caption. The sheet's final column has no printed header at all; its formula is R+S.", "Columns L to Q are counts of compounds, not rates. Columns R, S and T are rates: the workbook stores them as 1000*N/L, 1000*O/L and R+S, so each is confirmed Tier 1 or Tier 2 hits per 1000 compounds predicted active. Predicting the merged library is also not the same task as selecting compounds to synthesise.", "The article is internally inconsistent about Figure 6. The Results section 'Trends and Strategies from the Best Performing Computational Workflows' calls panels a, b and c 'top scoring compounds, top hit rates, and top selections from the merged Round 1 library', while the Figure 6 caption calls panel b 'the aggregated score of all Round 1 hits' and panel c the normalised Tier 1 and Tier 2 counts. The body text therefore calls an aggregated score a hit rate. No value in this batch is taken from Figure 6; every value is from sheet S8."]
- source locator
- Sheet 'S8' columns R, S and T and their stored formulas; article Figure 6 caption and Results 'Trends and Strategies from the Best Performing Computational Workflows'
- review
- method: scope-review; independent-cell-check; reviewer: claude; reviewer note: Claude review agent, independent of the extraction agent; no human review claimed; date: 2026-10-22; method note: Read the stored cell formulas and compared them with the Figure 6 caption and with the Results section's own description of the three panels.; note: Correction found by the independent review pass of batch use-case-coverage-hitdisc-20261022. The previous value is kept here.; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json