Table 1 Median BEDROCbio-like 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 | 0.12 ± 0.01 | 0.13 ± 0.03 |
CSD probability | 0.17 ± 0.02 | 0.16 ± 0.03 |
Sage energy | 0.18 ± 0.03 | 0.17 ± 0.04 |
SASA | 0.13 ± 0.02 | 0.12 ± 0.02 |
RGyr | 0.05 ± 0.02 | 0.05 ± 0.06 |
SchNet | 0.21 ± 0.05 | 0.16 ± 0.05 |
DimeNet++ | 0.26 ± 0.02 | 0.21 ± 0.02 |
ComENet | 0.29 ± 0.02 | 0.23 ± 0.05 |
TFD2SimRefMCS | 0.31 ± 0.02 | 0.26 ± 0.05 |