Table 1.
General characteristics of the databases simulated by each docking program and relative generated poses.
| Tool | Docked Molecules | pIC50 > 6 | pIC50 > 5 | Molecules with Multiple States | Monitored Poses |
|---|---|---|---|---|---|
| Full Database | 13,535 | 193 | 478 | 4548 | --- |
| Glide | 11,583 | 164 | 415 | 3470 | 174,071 |
| Fred | 11,731 | 138 | 411 | 3379 | 183,653 |
| Ligen | 12,791 | 190 | 472 | 3907 | 128,133 |
| Plants | 13,460 | 193 | 478 | 4475 | 224,670 |
| Common | 10,110 | 114 | 353 | --- a | --- a |
a The number of both molecules existing in multiple states and generated poses varies among the docking programs.