Table 8 Hit rates of pharmacophore searching (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 |
|---|---|---|---|---|---|---|
Random | 1 | 0.31 ± 0.02 | 0.37 ± 0.02 | 0.39 ± 0.04 | 0.41 ± 0.03 | 0.45 ± 0.02 |
5 | 0.51 ± 0.01 | 0.52 ± 0.02 | 0.55 ± 0.03 | 0.59 ± 0.03 | 0.58 ± 0.02 | |
20 | 0.76 ± 0.02 | 0.72 ± 0.02 | 0.75 ± 0.02 | 0.8 ± 0.02 | 0.76 ± 0.01 | |
100 | 1.0 ± 0.0 | 1.0 ± 0.0 | 1.0 ± 0.0 | 1.0 ± 0.0 | 1.0 ± 0.0 | |
Scaffold | 1 | 0.32 ± 0.03 | 0.34 ± 0.02 | 0.37 ± 0.03 | 0.37 ± 0.03 | 0.42 ± 0.04 |
5 | 0.52 ± 0.02 | 0.51 ± 0.02 | 0.54 ± 0.03 | 0.55 ± 0.02 | 0.57 ± 0.05 | |
20 | 0.77 ± 0.02 | 0.74 ± 0.01 | 0.75 ± 0.03 | 0.77 ± 0.02 | 0.76 ± 0.03 | |
100 | 1.0 ± 0.0 | 1.0 ± 0.0 | 1.0 ± 0.0 | 1.0 ± 0.0 | 1.0 ± 0.0 |