Result

RMSE (pairwise, weighted mean over series, weight equal to compound count) of Second independent assay as the predictor on Repeat-assay affinity survey (Ross et al. 2023)

0.91 [0.83, 1.11] RMSE (pairwise, weighted mean over series, weight equal to compound count)

Methods

Tested configuration: Second independent assay as the predictor
Protocol: Repeat-assay reproducibility of relative binding free energies
Dataset: Repeat-assay affinity survey (Ross et al. 2023)
Procedure: Repeat-assay reproducibility of relative binding free energies
Evaluation: Independent repeat affinity assay on the repeat-assay survey
Coverage: Not reported scored / Not reported eligible
Uncertainty: 95% CI 0.83 to 1.11. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend)
Evidence: Author-reported evaluation · source checkedThe maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Pairwise RMSE (kcal mol−1)", column "Experimental survey"

A source-checked result verifies the numerical transcription, not every model or protocol detail. Evaluation metadata: source checked. Source checked does not mean independently reproduced.

Reproduction

Split: Whole collection; the assessed workflow is not trained
Adaptation: Not applicable: a second independent assay is used as the estimate
Scoring implementation: Pairwise errors over every ligand pair in a graph; edgewise errors over the graph's edges; R2 and Kendall tau of the cycle-closure-corrected absolute free energies (Methods, 'Accuracy metrics')

No execution recipe has been verified for this exact configuration and evaluation. A benchmark's general instructions may use different inputs, splits or model settings.

Reproducing this published result requires matching its model configuration, data, split and scorer. Source checking or a successful smoke test does not establish score reproduction.

Evidence

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Evidence table

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1 evidence row 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
Reported result 0.91 [0.83, 1.11] Individual claims	The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Original source ↗ Table 3, row "Pairwise RMSE (kcal mol−1)", column "Experimental survey" Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 Retrieved: 2026-10-22T11:58:25Z	source checked ["source-hash-verification","pdf-text-parse","independent-cell-check","rendered-source-visual-check","ai-assisted-source-review"] · 2026-10-22T13:40:00Z author reported Audit details Independent review 2026-10-22: the printed value was re-read from the pinned artifact with a parser written for this review and matches, together with the numeric value, metric concept, qualifier, direction, unit, uncertainty, locator and the configuration, protocol and dataset the result hangs off. Cells the source prints as N/A or '-' carry no numeric value and a recorded reason. Field: `attributes.printed_value` Source artifact SHA-256: `f371d2e373306588d11b695b8de21b253a90293d6a15884f635bcf927bdebb1d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact Extraction artifact SHA-256: `f371d2e373306588d11b695b8de21b253a90293d6a15884f635bcf927bdebb1d` Extraction artifact

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Sources and history

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

1 source record and release history

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Original source · Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784

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Technical metadata and extraction receipts

Stable ID: uc-leadopt-20261022-result-ross-t3-experimental-survey-pairwise-rmse

metric: root-mean-squared-error
metric direction: lower
unit: kilocalorie-per-mole
printed value: 0.91 [0.83, 1.11]
source locator: Table 3, row "Pairwise RMSE (kcal mol−1)", column "Experimental survey"
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: f371d2e373306588d11b695b8de21b253a90293d6a15884f635bcf927bdebb1d; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC10576784/fullTextXML; note: Independent review 2026-10-22: the printed value was re-read from the pinned artifact with a parser written for this review and matches, together with the numeric value, metric concept, qualifier, direction, unit, uncertainty, locator and the configuration, protocol and dataset the result hangs off. Cells the source prints as N/A or '-' carry no numeric value and a recorded reason.
numeric value: 0.91
metric qualifier: pairwise, weighted mean over series, weight equal to compound count
uncertainty: type: confidence_interval; lower: 0.83; upper: 1.11; level: 0.95; method: bootstrap; printed: [0.83, 1.11]; note: 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend)

Related records

evaluation: Independent repeat affinity assay on the repeat-assay survey

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