Method | Training set | Test set | RMSE (fb) | MAE (fb) | R (ln Ka) |
---|---|---|---|---|---|
ridge-SM (baseline #1) | Small molecules (training data) | Cyclic peptide drugs (# = 24) | 0.528 | 0.442 | 0.120 |
lasso-SM (baseline #2) | Small molecules (training data) | Cyclic peptide drugs (# = 24) | 0.321 | 0.251 | 0.444 |
ELS | Small molecules (training data) | Cyclic peptide drugs (# = 24) | 0.272* | 0.216* | 0.464* |
FBS | Small molecules (training data) | Cyclic peptide drugs (# = 24) | 0.381 | 0.288 | 0.270 |
ridge-CP-LOO (baseline #3) | Cyclic peptide drugs (LOOCV) | Cyclic peptide drugs (LOOCV) | 0.338 | 0.244 | 0.418 |
lasso-CP-LOO (baseline #4) | Cyclic peptide drugs (LOOCV) | Cyclic peptide drugs (LOOCV) | 0.358 | 0.286 | 0.289 |