Table 4 Median BEDROCnon-bio on harder 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 | 0.31 ± 0.01 | 0.29 ± 0.03 |
CSD probability | 0.29 ± 0.01 | 0.25 ± 0.04 |
Sage energy | 0.3 ± 0.02 | 0.26 ± 0.04 |
SASA | 0.28 ± 0.03 | 0.24 ± 0.04 |
RGyr | 0.16 ± 0.03 | 0.15 ± 0.1 |
SchNet | 0.09 ± 0.05 | 0.13 ± 0.04 |
DimeNet++ | 0.04 ± 0.02 | 0.05 ± 0.03 |
ComENet | 0.02 ± 0.0 | 0.04 ± 0.02 |
TFD2SimRefMCS | 0.07 ± 0.02 | 0.1 ± 0.04 |