Table 7 Successful docking rates when selecting lowest ARMSD 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 | 0.4 ± 0.01 | 0.44 ± 0.02 | 0.42 ± 0.02 | 0.54 ± 0.01 | 0.57 ± 0.01 | 0.86 ± 0.01 |
5 | 0.67 ± 0.01 | 0.66 ± 0.02 | 0.62 ± 0.01 | 0.71 ± 0.01 | 0.73 ± 0.01 | ||
20 | 0.87 ± 0.01 | 0.84 ± 0.01 | 0.83 ± 0.01 | 0.86 ± 0.01 | 0.85 ± 0.01 | ||
100 | 0.96 ± 0.0 | 0.96 ± 0.0 | 0.96 ± 0.0 | 0.96 ± 0.0 | 0.96 ± 0.0 | ||
Scaffold | 1 | 0.42 ± 0.03 | 0.45 ± 0.04 | 0.4 ± 0.02 | 0.5 ± 0.04 | 0.53 ± 0.03 | 0.86 ± 0.01 |
5 | 0.68 ± 0.02 | 0.67 ± 0.02 | 0.61 ± 0.03 | 0.68 ± 0.02 | 0.68 ± 0.02 | ||
20 | 0.85 ± 0.01 | 0.83 ± 0.01 | 0.83 ± 0.01 | 0.83 ± 0.01 | 0.82 ± 0.02 | ||
100 | 0.95 ± 0.01 | 0.95 ± 0.01 | 0.95 ± 0.01 | 0.95 ± 0.01 | 0.95 ± 0.01 |