Molecular Docking on PDBBind (unseen receptors)
20.8Top-1 RMSD < 2Å (%)DiffDock
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| DiffDockNumber of samples=402022.10 | 20.8 | 6.2 | 28.7 | 3.9 | 40 | |
| DiffDockRuntime (s)=402024.07 | 20.8 | — | — | — | — | |
| GLIDEHardware=CPU2022.10 | 19.6 | 18 | — | — | 1,405 | |
| GLIDERuntime (s)=1405 (CPU)2024.07 | 19.6 | — | — | — | — | |
| DisCo-DiffDock-SRuntime (s)=9.12024.07 | 18.5 | — | — | — | — | |
| DiffDockNumber of samples=102022.10 | 15.7 | 6.1 | 21.8 | 4.2 | 10 | |
| QVINAWHardware=CPU2022.10 | 15.3 | 10.3 | — | — | 49 | |
| GNINA2022.10 | 14 | 13.6 | 23 | 7 | 127 | |
| SMINAHardware=CPU2022.10 | 14 | 8.5 | 21.7 | 6.7 | 126 | |
| GNINARuntime (s)=1272024.07 | 14 | — | — | — | — | |
| SMINARuntime (s)=126 (CPU)2024.07 | 14 | — | — | — | — | |
| DiffDock-SRuntime (s)=8.12024.07 | 13.9 | — | — | — | — | |
| TANKBIND2022.10 | 6.3 | 5 | 11.1 | 4.4 | — | |
| TankBindRuntime (s)=0.72024.07 | 6.3 | — | — | — | — | |
| AUTODOCK VINAHardware=CPU2022.10 | 1.4 | 16.6 | — | — | 205 | |
| EQUIBIND2022.10 | 0.7 | 9.1 | — | — | 0.04 | |
| EquiBindRuntime (s)=0.042024.07 | 0.7 | — | — | — | — |