This paper-specific evaluation tests Physically valid protein–ligand pose selection using PoseBusters.
Explanatory profile: limited source coverage · Automated source review, 2026-09-16. This does not change the review status of its results.
| Property | Description and evidence |
|---|---|
| Record type | Paper-specific task; protocol incompletely extractedMolecular embedding-based algorithm selection in protein-ligand docking · Table 3, PoseBusters / Mixed / AutoDock row, MolAS success column; Table 3, PoseBusters / Mixed / AutoDock row, SBS success column |
| Inputs | PoseBustersMolecular embedding-based algorithm selection in protein-ligand docking · Table 3, PoseBusters / Mixed / AutoDock row, MolAS success column; Table 3, PoseBusters / Mixed / AutoDock row, SBS success column |
| Assessment | RMSD ≤1 Å and PB-valid successMolecular embedding-based algorithm selection in protein-ligand docking · Table 3, PoseBusters / Mixed / AutoDock row, MolAS success column; Table 3, PoseBusters / Mixed / AutoDock row, SBS success column |
| Recorded split or evaluation setting | UnextractedMolecular embedding-based algorithm selection in protein-ligand docking · Table 3, PoseBusters / Mixed / AutoDock row, MolAS success column; Table 3, PoseBusters / Mixed / AutoDock row, SBS success column |
| Datasets | Not extracted or verified for this record. |
| Organisms | Not extracted or verified for this record. |
| Assays | Not extracted or verified for this record. |
| Adaptation | Not extracted or verified for this record. |
| Baselines | Not extracted or verified for this record. |
Outline of the existing paper extraction. Split membership, fitting details and scorer implementation remain incompletely reviewed.
The existing paper extraction describes: Averaged five-fold algorithm-selection performance on PoseBusters; joint RMSD and validity criterion.; Single best solver baseline under the same averaged five-fold selection test. This description is retained with the exact evaluation records; it is not a new protocol reconstruction.
Molecular embedding-based algorithm selection in protein-ligand docking · Table 3, PoseBusters / Mixed / AutoDock row, MolAS success column; Table 3, PoseBusters / Mixed / AutoDock row, SBS success columnRelease 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. |
Catalogue extraction inspected; protocol claims remain limited to the cited evidence. Missing details are not presumed absent from the original paper.
Stable record: reported-task-d1c46526c39983Release 2026-09-16-d74d282221a9 · Record review: needs review
Stable ID: reported-task-d1c46526c39983