Sets of compounds whose binding affinities were measured in at least two independent assays, used to quantify how well affinity measurements reproduce.
1 evaluation · 6 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| 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) | N/A MAE (edgewise mean unsigned error, weighted mean over FEP graphs, weight equal to edge count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceIndependent repeat affinity assay on the repeat-assay survey uc-leadopt-20261022-protocol-ross-experimental-survey Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Edgewise MUE (kcal mol−1)", column "Experimental survey" |
| 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) | N/A RMSE (edgewise, weighted mean over FEP graphs, weight equal to edge count) kilocalorie-per-mole · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceIndependent repeat affinity assay on the repeat-assay survey uc-leadopt-20261022-protocol-ross-experimental-survey Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Edgewise RMSE (kcal mol−1)", column "Experimental survey" |
| 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) | 0.71 [0.65, 0.74] Kendall tau (of the cycle-closure-corrected absolute free energies, weighted mean over series, weight equal to compound count) unitless · higher Uncertainty: 95% CI 0.65 to 0.74. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceIndependent repeat affinity assay on the repeat-assay survey uc-leadopt-20261022-protocol-ross-experimental-survey Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Kendall τ", column "Experimental survey" |
| 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) | 0.67 [0.61, 0.83] MAE (pairwise mean unsigned error, weighted mean over series, weight equal to compound count) kilocalorie-per-mole · lower Uncertainty: 95% CI 0.61 to 0.83. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceIndependent repeat affinity assay on the repeat-assay survey uc-leadopt-20261022-protocol-ross-experimental-survey Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Pairwise MUE (kcal mol−1)", column "Experimental survey" |
| 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) | 0.91 [0.83, 1.11] RMSE (pairwise, weighted mean over series, weight equal to compound count) kilocalorie-per-mole · lower 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) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceIndependent repeat affinity assay on the repeat-assay survey uc-leadopt-20261022-protocol-ross-experimental-survey Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Pairwise RMSE (kcal mol−1)", column "Experimental survey" |
| 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) | 0.79 [0.75, 0.82] R² (of the cycle-closure-corrected absolute free energies, weighted mean over series, weight equal to compound count) unitless · higher Uncertainty: 95% CI 0.75 to 0.82. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceIndependent repeat affinity assay on the repeat-assay survey uc-leadopt-20261022-protocol-ross-experimental-survey Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "R2", column "Experimental survey" |
Source checking is not independent reproduction. Release 2026-10-22-1b7cf027e4f6.
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.
Release 2026-10-22-1b7cf027e4f6 · Evidence verified: Not verified
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7 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Assay Pairs of publicly reported binding and functional affinity assays, plus Schrodinger internal project data Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 1; Methods, 'Experimental reproducibility' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Population 1,867 compounds across the three comparison types in Table 1 (binding vs binding 250, binding vs functional 1,207, functional vs functional 410) Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 1; Methods, 'Experimental reproducibility' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | 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 Table 1; Methods, 'Experimental reproducibility' Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 1; Methods, 'Experimental reproducibility' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Split Whole survey Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 1; Methods, 'Experimental reproducibility' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Version As surveyed for Ross et al. 2023 Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 1; Methods, 'Experimental reproducibility' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | 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 Sets of compounds whose binding affinities were measured in at least two independent assays, used to quantify how well affinity measurements reproduce. Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 1; Methods, 'Experimental reproducibility' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Name Repeat-assay affinity survey (Ross et al. 2023) Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 1; Methods, 'Experimental reproducibility' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Release 2026-10-22-1b7cf027e4f6 · Record review: source checked
Stable ID: uc-leadopt-20261022-data-experimental-survey