Table 6 Successful docking rates when selecting highest PLP score poses (mean ± standard deviation)
From: Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
Test set | Fraction (%) | Random order | CSD probability | Sage energy | ComENet | TFD2SimRefMCS | Flexible ligand docking |
|---|---|---|---|---|---|---|---|
Random | 1 | 0.34 ± 0.01 | 0.39 ± 0.02 | 0.37 ± 0.02 | 0.48 ± 0.02 | 0.52 ± 0.01 | 0.68 ± 0.01 |
5 | 0.49 ± 0.01 | 0.5 ± 0.02 | 0.48 ± 0.02 | 0.56 ± 0.02 | 0.6 ± 0.01 | ||
20 | 0.6 ± 0.01 | 0.61 ± 0.01 | 0.61 ± 0.01 | 0.65 ± 0.02 | 0.66 ± 0.01 | ||
100 | 0.7 ± 0.01 | 0.7 ± 0.01 | 0.7 ± 0.01 | 0.7 ± 0.01 | 0.7 ± 0.01 | ||
Scaffold | 1 | 0.36 ± 0.03 | 0.39 ± 0.04 | 0.35 ± 0.02 | 0.44 ± 0.04 | 0.48 ± 0.03 | 0.68 ± 0.02 |
5 | 0.5 ± 0.04 | 0.51 ± 0.03 | 0.47 ± 0.04 | 0.54 ± 0.04 | 0.54 ± 0.02 | ||
20 | 0.61 ± 0.03 | 0.61 ± 0.03 | 0.61 ± 0.03 | 0.62 ± 0.05 | 0.62 ± 0.02 | ||
100 | 0.69 ± 0.01 | 0.69 ± 0.01 | 0.69 ± 0.01 | 0.69 ± 0.01 | 0.69 ± 0.01 |