Table 1. Performance of nucleic acid–ligand scoring functions in predicting binding affinities and identifying the native pose.
| Scoring function | Affinity prediction | Pose identification(%) | |
|---|---|---|---|
| Correlation (R2) | C(5, 3.0) | C(3,1.5) | |
| SPA-LN | 0.33 | 76.62 | 50.64 |
| Gold Fitness@GOLD5.0.1 | 0.25 | 73.21 | 42.86 |
| ChemScore@GOLD5.0.1 | 0.03 | 53.57 | 23.21 |
| ASP@GOLD5.0.1 | 0.29 | 66.07 | 42.86 |
| AutoDock4.1 Score@AutoDock4.1 | 0.22 | 30.36 | 17.86 |
| Surflex-Dock Score@Surflex 2.415 | 0.05 | 44.64 | 26.79 |
| GlideScore (SP)@Glide 5.6 | 0.10 | 53.57 | 28.57 |
| Emodel (SP)@Glide 5.6 | 0.14 | 55.36 | 28.57 |
| GlideScore (XP)@Glide 5.6 | NA | 35.71 | 23.21 |
| Emodel (XP)@Glide 5.6 | NA | 33.93 | 23.21 |
| rDock@rDock 2006.2 | 0.15 | 60.71 | 33.93 |
| rDock_solv@rDock 2006.2 | 0.18 | 73.21 | 41.07 |