Table 5 RF model performance measures based on DTC-split model 1 and all-split model 5
From: Nonadditivity in public and inhouse data: implications for drug design
ChEMBL data | Train R2 (RMSE) | Test R2 (RMSE) | Test MCC | |||
|---|---|---|---|---|---|---|
A* | NA# | A* | NA# | |||
1613777 | DTC-split | 0.91 (0.17) | 0.56 (0.44) | − 0.43 (1.30) | 0.48 | 0.02 |
All-split | 0.64 (0.47) | 0.22 (0.68) | − 0.34 (1.25) | 0.34 | 0.00 | |
1613797 | DTC-split | 0.66 (0.22) | 0.05 (0.41) | − 0.29 (1.14) | 0.45 | − 0.03 |
All-split | 0.43 (0.45) | 0.05 (0.58) | − 0.31 (1.11) | 0.07 | 0.00 | |