Table 1. List of docking algorithms, where the lowest RMSD corresponds to the highest KISS score for re-docking the cognate ligand on the crystal structure of the AnFAEA (PDB ID: IUSW).
| Docking algorithm | Low RMSD pose (Å) | KISS score |
|---|---|---|
| C-DOCKER | 0.99 | 0.66 |
| Flexible Docking | 0.82 | 0.33 |
| Glide SP | 0.62 | 0.66 |
| Glide XP | 1.21 | 0.66 |
| Glide HTVS | 5.24 | 0 |
| Schrodinger's IFD | 0.62 | 0.66 |
| Triangle Matcher | 0.39 | 0.66 |
| Alpha PMI | 5.66 | 0 |
| Proxy Triangle | 0.39 | 0.66 |
| FlexX TM | 0.25 | 0.66 |
| FlexX SIS | 0.34 | 0.66 |
| Simplex Evolution | 0.49 | 1 |
| Iterated Simplex | 0.47 | 0.8 |