Dataset

CASP16 affinity targets L1000 and L3000

Measured IC50 values for the CASP16 chymase and autotaxin ligand series, withheld from participants until after submission.

Evaluation results

10 evaluations · 90 results. Different protocols are not a single leaderboard.

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Tested model or methodProtocolDatasetEvaluation setupMetricEvidence origin

Applied filters: All linked evaluations

Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.31 Kendall tau (target average as printed, computed per assay and weighted by compound count) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "Kendall tau", sub-column "target avg." (text-layer line 1756)
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	1.1 MAE (centered, computed per assay and averaged across assays weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "MAE", sub-column "cent." (text-layer line 1756)
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	1.25 MAE (non-centered, computed per assay and averaged across assays weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "MAE", sub-column "non-cent." (text-layer line 1756)
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.41 Pearson (target average as printed, computed per assay and weighted by compound count) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "Pearson R", sub-column "target avg." (text-layer line 1756)
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	1.55 MAE (pairwise, target average as printed, computed per assay and weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "Pairwise MAE", sub-column "target avg." (text-layer line 1756)
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.51 Proportion (within 1 kcal/mol, centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "Perc. within 1", sub-column "cent." (text-layer line 1756)
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.45 Proportion (within 1 kcal/mol, non-centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "Perc. within 1", sub-column "non-cent." (text-layer line 1756)
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.89 Proportion (within 2 kcal/mol, centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "Perc. within 2", sub-column "cent." (text-layer line 1756)
Configuration: BACPI as trained for the Boltz-2 affinity baselines	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.81 Proportion (within 2 kcal/mol, non-centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source BACPI on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "BACPI", column "Perc. within 2", sub-column "non-cent." (text-layer line 1756)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.07 Kendall tau (target average as printed, computed per assay and weighted by compound count) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "Kendall tau", sub-column "target avg." (text-layer line 1754)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	N/A MAE (centered, computed per assay and averaged across assays weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "MAE", sub-column "cent." (text-layer line 1754)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	N/A MAE (non-centered, computed per assay and averaged across assays weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "MAE", sub-column "non-cent." (text-layer line 1754)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.12 Pearson (target average as printed, computed per assay and weighted by compound count) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "Pearson R", sub-column "target avg." (text-layer line 1754)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	N/A MAE (pairwise, target average as printed, computed per assay and weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "Pairwise MAE", sub-column "target avg." (text-layer line 1754)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	N/A Proportion (within 1 kcal/mol, centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "Perc. within 1", sub-column "cent." (text-layer line 1754)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	N/A Proportion (within 1 kcal/mol, non-centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "Perc. within 1", sub-column "non-cent." (text-layer line 1754)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	N/A Proportion (within 2 kcal/mol, centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "Perc. within 2", sub-column "cent." (text-layer line 1754)
Configuration: Boltz-2 ipTM as an affinity score	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	N/A Proportion (within 2 kcal/mol, non-centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 iptm on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2 iptm", column "Perc. within 2", sub-column "non-cent." (text-layer line 1754)
Configuration: Boltz-2 affinity prediction	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.45 Kendall tau (target average as printed, computed per assay and weighted by compound count) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2", column "Kendall tau", sub-column "target avg." (text-layer line 1747)
Configuration: Boltz-2 affinity prediction	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.95 MAE (centered, computed per assay and averaged across assays weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2", column "MAE", sub-column "cent." (text-layer line 1747)
Configuration: Boltz-2 affinity prediction	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	1.28 MAE (non-centered, computed per assay and averaged across assays weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2", column "MAE", sub-column "non-cent." (text-layer line 1747)
Configuration: Boltz-2 affinity prediction	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.65 Pearson (target average as printed, computed per assay and weighted by compound count) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2", column "Pearson R", sub-column "target avg." (text-layer line 1747)
Configuration: Boltz-2 affinity prediction	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	1.36 MAE (pairwise, target average as printed, computed per assay and weighted by compound count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2", column "Pairwise MAE", sub-column "target avg." (text-layer line 1747)
Configuration: Boltz-2 affinity prediction	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.61 Proportion (within 1 kcal/mol, centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2", column "Perc. within 1", sub-column "cent." (text-layer line 1747)
Configuration: Boltz-2 affinity prediction	Protocol: CASP16 affinity challenge, Boltz-2 against the top-ranked participants Dataset: CASP16 affinity targets L1000 and L3000	0.48 Proportion (within 1 kcal/mol, non-centered, computed per assay and averaged across assays weighted by compound count) fraction · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Boltz-2 on the CASP16 affinity challenge uc-leadopt-20261022-protocol-boltz2-casp16 Aggregation: Not reported Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Table 14, row "Boltz-2", column "Perc. within 1", sub-column "non-cent." (text-layer line 1747)

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

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0 of 4 readiness checks met. These checks assess whether the evidence supports a reproducible investigation; a source-checked score alone does not meet them.

Readiness checks, gaps and artifacts

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

Evidence incomplete

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Missing or unresolved evidence

No verified artifact manifest is linked to this exact record.
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Score meaning and direction are confirmed: not yet verified
Metrics are recomputed from the saved predictions: not yet verified

Verified: Not verified

Evidence incomplete

Investigate discrepancies

Replay evidence includes annotations and an assessment of dependence. Unknown independence permits descriptive analysis only.

Missing or unresolved evidence

No verified artifact manifest is linked to this exact record.
File checksums match the recorded files: not yet verified
Predictions are matched to the right samples: not yet verified
Score meaning and direction are confirmed: not yet verified
Metrics are recomputed from the saved predictions: not yet verified
Sample annotations are recorded: not yet verified
Dependence between samples is assessed: not yet verified

Verified: Not verified

Evidence incomplete

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Missing or unresolved evidence

No verified artifact manifest is linked to this exact record.
File checksums match the recorded files: not yet verified
Predictions are matched to the right samples: not yet verified
Score meaning and direction are confirmed: not yet verified
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Verified: Not verified

Evidence incomplete

Validate independently

Separate data and exposure records support an independent test.

Missing or unresolved evidence

No verified artifact manifest is linked to this exact record.
File checksums match the recorded files: not yet verified
Predictions are matched to the right samples: not yet verified
Score meaning and direction are confirmed: not yet verified
Independent validation data exist: not yet verified
Overlap with training data is checked: not yet verified

Verified: Not verified

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No verified artifact manifest is connected to this record yet. The gaps above identify what is needed before analysis can begin.

Dataset and evaluation context

A dataset supplies biological observations. The evaluation protocol defines how those observations are split, used and scored.

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.

16 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
Assay IC50 Context-only references	Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: bioRxiv v1 posted 2025-06-18; supplement PDF as deposited in Europe PMC PMC12262699 (PPR1038344) Retrieved: 2026-10-22T11:52:00Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.assay` Source artifact SHA-256: `be867a5d92add8b223d47d882a4213ad489741f3e4d5081a0901a54370342569` Hash scope: The recorded hash is of the supplement PDF itself, extracted from the Europe PMC supplementaryFiles ZIP (ZIP SHA-256 25050dabd9c66fdb955704095023037f1bbabc3a93b7b61f00344c75df8bdb70 on 2026-10-22; the ZIP is rebuilt per request and its hash is not stable). Archive member: NIHPP2025.06.14.659707v1-supplement-1.pdf Inspected artifact
Assay IC50 Context-only references	Assessment of protein-ligand pose and affinity predictions in CASP16 Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Proteins, cover date January 2026; Europe PMC full-text XML snapshot PMC12750038 Retrieved: 2026-10-22T11:58:25Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.assay` Source artifact SHA-256: `a1d7fdc52df61c4d75197f04be91b511b7d093d229d96a0815a11f95e350256b` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Population Chymase (L1000) and autotaxin (L3000) ligand series; Gilson et al. 2026 Table 1 records 17 chymase affinities and 123 stage-1 autotaxin affinities, both contributed by F. Hoffmann-La Roche Context-only references	Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: bioRxiv v1 posted 2025-06-18; supplement PDF as deposited in Europe PMC PMC12262699 (PPR1038344) Retrieved: 2026-10-22T11:52:00Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.population` Source artifact SHA-256: `be867a5d92add8b223d47d882a4213ad489741f3e4d5081a0901a54370342569` Hash scope: The recorded hash is of the supplement PDF itself, extracted from the Europe PMC supplementaryFiles ZIP (ZIP SHA-256 25050dabd9c66fdb955704095023037f1bbabc3a93b7b61f00344c75df8bdb70 on 2026-10-22; the ZIP is rebuilt per request and its hash is not stable). Archive member: NIHPP2025.06.14.659707v1-supplement-1.pdf Inspected artifact
Population Chymase (L1000) and autotaxin (L3000) ligand series; Gilson et al. 2026 Table 1 records 17 chymase affinities and 123 stage-1 autotaxin affinities, both contributed by F. Hoffmann-La Roche Context-only references	Assessment of protein-ligand pose and affinity predictions in CASP16 Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Proteins, cover date January 2026; Europe PMC full-text XML snapshot PMC12750038 Retrieved: 2026-10-22T11:58:25Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.population` Source artifact SHA-256: `a1d7fdc52df61c4d75197f04be91b511b7d093d229d96a0815a11f95e350256b` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Scope note The Boltz-2 supplement averages over the CASP16 targets, so this record covers both series together. The same two series are recorded separately for PLABench as lit-interactions-20261011-leakctl-data-casp16-l1000 and -l3000. Context-only references	Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: bioRxiv v1 posted 2025-06-18; supplement PDF as deposited in Europe PMC PMC12262699 (PPR1038344) Retrieved: 2026-10-22T11:52:00Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.scope_note` Source artifact SHA-256: `be867a5d92add8b223d47d882a4213ad489741f3e4d5081a0901a54370342569` Hash scope: The recorded hash is of the supplement PDF itself, extracted from the Europe PMC supplementaryFiles ZIP (ZIP SHA-256 25050dabd9c66fdb955704095023037f1bbabc3a93b7b61f00344c75df8bdb70 on 2026-10-22; the ZIP is rebuilt per request and its hash is not stable). Archive member: NIHPP2025.06.14.659707v1-supplement-1.pdf Inspected artifact
Scope note The Boltz-2 supplement averages over the CASP16 targets, so this record covers both series together. The same two series are recorded separately for PLABench as lit-interactions-20261011-leakctl-data-casp16-l1000 and -l3000. Context-only references	Assessment of protein-ligand pose and affinity predictions in CASP16 Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Proteins, cover date January 2026; Europe PMC full-text XML snapshot PMC12750038 Retrieved: 2026-10-22T11:58:25Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.scope_note` Source artifact SHA-256: `a1d7fdc52df61c4d75197f04be91b511b7d093d229d96a0815a11f95e350256b` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Source location Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Context-only references	Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: bioRxiv v1 posted 2025-06-18; supplement PDF as deposited in Europe PMC PMC12262699 (PPR1038344) Retrieved: 2026-10-22T11:52:00Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.source_locator` Source artifact SHA-256: `be867a5d92add8b223d47d882a4213ad489741f3e4d5081a0901a54370342569` Hash scope: The recorded hash is of the supplement PDF itself, extracted from the Europe PMC supplementaryFiles ZIP (ZIP SHA-256 25050dabd9c66fdb955704095023037f1bbabc3a93b7b61f00344c75df8bdb70 on 2026-10-22; the ZIP is rebuilt per request and its hash is not stable). Archive member: NIHPP2025.06.14.659707v1-supplement-1.pdf Inspected artifact
Source location Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Context-only references	Assessment of protein-ligand pose and affinity predictions in CASP16 Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Proteins, cover date January 2026; Europe PMC full-text XML snapshot PMC12750038 Retrieved: 2026-10-22T11:58:25Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.source_locator` Source artifact SHA-256: `a1d7fdc52df61c4d75197f04be91b511b7d093d229d96a0815a11f95e350256b` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Split Blind test; affinities released after submission Context-only references	Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: bioRxiv v1 posted 2025-06-18; supplement PDF as deposited in Europe PMC PMC12262699 (PPR1038344) Retrieved: 2026-10-22T11:52:00Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.split` Source artifact SHA-256: `be867a5d92add8b223d47d882a4213ad489741f3e4d5081a0901a54370342569` Hash scope: The recorded hash is of the supplement PDF itself, extracted from the Europe PMC supplementaryFiles ZIP (ZIP SHA-256 25050dabd9c66fdb955704095023037f1bbabc3a93b7b61f00344c75df8bdb70 on 2026-10-22; the ZIP is rebuilt per request and its hash is not stable). Archive member: NIHPP2025.06.14.659707v1-supplement-1.pdf Inspected artifact
Split Blind test; affinities released after submission Context-only references	Assessment of protein-ligand pose and affinity predictions in CASP16 Original source ↗ Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1 Shared locator for this statement’s cited sources; not a separate locator for each citation. Version: Proteins, cover date January 2026; Europe PMC full-text XML snapshot PMC12750038 Retrieved: 2026-10-22T11:58:25Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.split` Source artifact SHA-256: `a1d7fdc52df61c4d75197f04be91b511b7d093d229d96a0815a11f95e350256b` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact

How to read the evidence

Sources and history

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

2 source records and release history

Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction, supplementary appendix · Original source · bioRxiv v1 posted 2025-06-18; supplement PDF as deposited in Europe PMC PMC12262699 (PPR1038344)
Assessment of protein-ligand pose and affinity predictions in CASP16 · Original source · Proteins, cover date January 2026; Europe PMC full-text XML snapshot PMC12750038

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Technical metadata and extraction receipts

Stable ID: uc-leadopt-20261022-data-casp16-affinity

areas: molecular-interactions
contexts: research
version: CASP16 protein-ligand affinity track
split: Blind test; affinities released after submission
population: Chymase (L1000) and autotaxin (L3000) ligand series; Gilson et al. 2026 Table 1 records 17 chymase affinities and 123 stage-1 autotaxin affinities, both contributed by F. Hoffmann-La Roche
assay: IC50
source locator: Boltz-2 supplement appendix D.2.1; Gilson et al. 2026 Table 1
scope note: The Boltz-2 supplement averages over the CASP16 targets, so this record covers both series together. The same two series are recorded separately for PLABench as lit-interactions-20261011-leakctl-data-casp16-l1000 and -l3000.
review: method: source-hash-verification; pdf-text-parse; independent-cell-check; rendered-source-visual-check; ai-assisted-source-review; method note: Re-retrieved all three sources and matched each pinned SHA-256. Re-rendered the Boltz-2 supplement with pdftotext -layout (poppler 26.08.0) and matched the text layer's recorded SHA-256. Re-read all 256 cells with a parser written for this review that does not import the extraction script, matching each result to its cell through its own source_locator, and separately read appendix tables 11, 12 and 14 from PNG renderings of PDF pages 29 and 30 at 160 dpi, and Ross Table 3 from the pinned XML markup. Checked printed value, numeric value, locator, metric concept, qualifier, direction, unit, uncertainty and the linked configuration, protocol and dataset, and that every N/A or '-' cell is recorded as missing with a reason.; reviewer: claude; reviewer note: Claude review agent, independent of the extraction agent; no human review claimed; reviewed at: 2026-10-22T13:40:00Z; artifact sha256: be867a5d92add8b223d47d882a4213ad489741f3e4d5081a0901a54370342569; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12262699/supplementaryFiles

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uses data: CASP16 affinity challenge, Boltz-2 against the top-ranked participants

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