Table 2 Median BEDROCnon-bio on test sets (mean ± standard deviation)
From: Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
Ranker | Random split | Scaffold split |
|---|---|---|
Random order | 0.32 ± 0.03 | 0.31 ± 0.03 |
CSD probability | 0.3 ± 0.02 | 0.3 ± 0.04 |
Sage energy | 0.33 ± 0.03 | 0.3 ± 0.04 |
SASA | 0.3 ± 0.04 | 0.28 ± 0.04 |
RGyr | 0.2 ± 0.07 | 0.21 ± 0.09 |
SchNet | 0.11 ± 0.07 | 0.15 ± 0.03 |
DimeNet++ | 0.05 ± 0.03 | 0.08 ± 0.04 |
ComENet | 0.03 ± 0.02 | 0.05 ± 0.02 |
TFD2SimRefMCS | 0.11 ± 0.03 | 0.14 ± 0.03 |