PoseBusters
Evaluation results
Release 2026-09-16-d74d282221a9 · 2 evaluations · 2 metric rows. Different protocols are not a single leaderboard.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| MolAS: Physically valid protein–ligand pose selection Averaged five-fold algorithm-selection performance on PoseBusters; joint RMSD and validity criterion. Author-reported evaluation · Evaluation metadata: needs review | ||
| 36.69 RMSD ≤1 Å and PB-valid success Unit: % · Direction: unknown | Uncertainty: not reported in legacy extract Scored: Not reported · Eligible: Not reported | source checkedMolecular embedding-based algorithm selection in protein-ligand docking · Table 3, PoseBusters / Mixed / AutoDock row, MolAS success column Source checking is not independent reproduction. |
| Single best solver: Physically valid protein–ligand pose selection Model: Single best solver · Benchmark: Physically valid protein–ligand pose selection · Dataset: PoseBusters Single best solver baseline under the same averaged five-fold selection test. Independent external evaluation · Evaluation metadata: needs review | ||
| 34.34 RMSD ≤1 Å and PB-valid success Unit: % · Direction: unknown | Uncertainty: not reported in legacy extract Scored: Not reported · Eligible: Not reported | source checkedMolecular embedding-based algorithm selection in protein-ligand docking · Table 3, PoseBusters / Mixed / AutoDock row, SBS success column Source checking is not independent reproduction. |
Sources and history
Release 2026-09-16-d74d282221a9 · Record review: needs review
- Molecular embedding-based algorithm selection in protein-ligand docking · Original source · PMC archival version PMC13104262.1
Technical metadata and extraction receipts
Stable ID: reported-dataset-4b6c13924d4256
- areas
- molecular-interactions
- version
- Not reported
- split
- Not reported
- missing metadata
- version: not_reported_in_legacy_extract; split: not_reported_in_legacy_extract; accession: not_reported_in_legacy_extract