Table 4. Average computing times (in seconds per ligand) on 4 DUD systems.
| Vina1 | Glide SP1 | rDock | ||||
| Grid-based SF | Indexed SF | |||||
| VS2 | Full1 , 3 | VS2 | Full1 , 3 | |||
| ADA | 86.4 | 4.2 | 4.2 | 27.0 | 5.4 | 33.0 |
| COMT | 77.4 | 3.0 | 3.0 | 22.5 | 5.0 | 31.8 |
| PARP | 54.0 | 1.5 | 3.9 | 16.5 | 5.7 | 29.1 |
| Trypsin | 372.0 | 6.0 | 14.1 | 53.1 | 20.1 | 82.5 |
| Average | 147.5 | 3.7 | 6.3 | 29.8 | 9.1 | 44.1 |
1
Default program parameters were used.
2
On HTVS mode, the average number of docking runs needed for these 4 systems is 10.
3
50 docking runs are used for default docking.
All figures were obtained on Intel Xeon X5660 CPUs at 2.80 GHz.