Table 3 Median BEDROCbio-like 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 | 0.01 ± 0.0 | 0.02 ± 0.01 |
CSD probability | 0.01 ± 0.01 | 0.01 ± 0.0 |
Sage energy | 0.02 ± 0.01 | 0.02 ± 0.01 |
SASA | 0.01 ± 0.0 | 0.01 ± 0.0 |
RGyr | 0.0 ± 0.0 | 0.0 ± 0.0 |
SchNet | 0.05 ± 0.03 | 0.03 ± 0.01 |
DimeNet++ | 0.09 ± 0.03 | 0.07 ± 0.02 |
ComENet | 0.12 ± 0.04 | 0.07 ± 0.02 |
TFD2SimRefMCS | 0.13 ± 0.03 | 0.1 ± 0.05 |