Method | Training set | Test set | RMSE (fb) | MAE (fb) | R (ln Ka) |
---|---|---|---|---|---|
ridge-SM (baseline #1) | Small molecules (training data) | Small molecules (test data) | 0.212 | 0.155 | 0.781 |
lasso-SM (baseline #2) | Small molecules (training data) | Small molecules (test data) | 0.233 | 0.176 | 0.707 |
ELS | Small molecules (training data) | Small molecules (test data) | 0.228 | 0.172 | 0.714 |
FBS | Small molecules (training data) | Small molecules (test data) | 0.230 | 0.167 | 0.725 |
Non-linear model [36] | Small molecules (training data) | Small molecules (test data) | 0.225–0.251 | 0.155–0.177 | 0.707–0.787 |