Table 2.
Rigid protein–ligand docking performance of autodock vina, gwovina, ledock, plant, and smina on the CASF‐2013 dataset (195 complexes)
Best‐scoring pose RMSD (Å) | Average RMSD (Å) | Best‐scoring pose success rate | Average success rate | Pearson's correlation coefficient, R | Runtime (s) | |
---|---|---|---|---|---|---|
autodock vina | 2.64 | 2.75 | 63.59 | 61.08 | 0.61 | 22.52 |
smina | 2.66 | 2.73 | 62.05 | 61.08 | 0.59 | 29.67 |
ledock | 4.07 | 4.37 | 36.41 | 29.44 | 0.32 | 10.45 |
plant | 3.16 | 6.92 | 61.66 | 36.22 | 0.31 | 39.81 |
gwovina (this study) | 2.55 | 2.73 | 63.59 | 62.10 | 0.60 | 9.05 |
The best results are printed in bold.