Table 2. Top-1 Pose Ranking Performance for Different Models and Training Sets (in Brackets) on the PDBBind Core Set (the CASF-16 Docking Power Test Set)a.
| Top-1 |
||
|---|---|---|
| model | crystal pose included | crystal pose not included |
| PointVS (Redocked\CoreR) | 90.5 | 84.9 |
| PointVS (Redocked\Core80) | 91.2 | 84.2 |
| PointVS (Redocked) | 91.3 | 85.3 |
| gnina (Redocked) | 91.2 | 83.2 |
| Autodock Vina | 90.2 | 84.6 |
a
The nonmachine learning scoring function is shown in italic. The performance is shown for both the case where the crystal structure of the ligand is included in the set of poses being ranked and the case where it is not included, in which case the native pose is defined as any pose less than 2 Å RMSD away from the crystal pose. The highest Top-1 for each case is shown in bold. Not included in the table are ΔVinaXGB and ΔVinaRF, for which only the performances on the crystal pose included test are provided by the authors as 92 and 90, respectively.