From: A multitask GNN-based interpretable model for discovery of selective JAK inhibitors
 | Methods | Training set | Validation set | Test set |
---|---|---|---|---|
Global | MTATFP | 0.15 | 0.37 | 0.37 |
STATFP | 0.21 | 0.40 | 0.40 | |
LightGBM_MD | 0.22 | 0.45 | 0.44 | |
LightGBM_ECFP4 | 0.23 | 0.43 | 0.43 | |
JAK1 | MTATFP | 0.19 | 0.37 | 0.39 |
STATFP | 0.18 | 0.36 | 0.39 | |
LightGBM_MD | 0.25 | 0.45 | 0.44 | |
LightGBM_ECFP4 | 0.24 | 0.42 | 0.44 | |
JAK2 | MTATFP | 0.18 | 0.38 | 0.38 |
STATFP | 0.21 | 0.40 | 0.40 | |
LightGBM_MD | 0.22 | 0.48 | 0.47 | |
LightGBM_ECFP4 | 0.25 | 0.46 | 0.46 | |
JAK3 | MTATFP | 0.16 | 0.42 | 0.41 |
STATFP | 0.27 | 0.49 | 0.47 | |
LightGBM_MD | 0.24 | 0.49 | 0.48 | |
LightGBM_ECFP4 | 0.26 | 0.48 | 0.45 | |
TYK2 | MTATFP | 0.15 | 0.30 | 0.30 |
STATFP | 0.19 | 0.34 | 0.35 | |
LightGBM_MD | 0.15 | 0.36 | 0.38 | |
LightGBM_ECFP4 | 0.18 | 0.37 | 0.37 |