From: A multitask GNN-based interpretable model for discovery of selective JAK inhibitors
 | Methods | Training set | Validation set | Test set |
---|---|---|---|---|
Global | MTATFP | 0.23 | 0.51 | 0.52 |
STATFP | 0.29 | 0.56 | 0.57 | |
LightGBM_MD | 0.30 | 0.62 | 0.61 | |
LightGBM_ECFP4 | 0.33 | 0.60 | 0.60 | |
JAK1 | MTATFP | 0.27 | 0.52 | 0.53 |
STATFP | 0.27 | 0.51 | 0.55 | |
LightGBM_MD | 0.34 | 0.61 | 0.60 | |
LightGBM_ECFP4 | 0.35 | 0.57 | 0.60 | |
JAK2 | MTATFP | 0.26 | 0.51 | 0.54 |
STATFP | 0.28 | 0.55 | 0.56 | |
LightGBM_MD | 0.31 | 0.66 | 0.62 | |
LightGBM_ECFP4 | 0.36 | 0.63 | 0.64 | |
JAK3 | MTATFP | 0.21 | 0.58 | 0.58 |
STATFP | 0.36 | 0.70 | 0.66 | |
LightGBM_MD | 0.33 | 0.67 | 0.65 | |
LightGBM_ECFP4 | 0.38 | 0.66 | 0.62 | |
TYK2 | MTATFP | 0.20 | 0.44 | 0.42 |
STATFP | 0.26 | 0.49 | 0.52 | |
LightGBM_MD | 0.21 | 0.52 | 0.55 | |
LightGBM_ECFP4 | 0.25 | 0.52 | 0.52 |