Table 3 Performance metrics of the optimized models.
Fingerprint | tenfold-cross-validation (%) | Test set accuracy (%) | Test set F1-Score (%) | Test set AUC (%) | Test set Precision (%) | Test set Recall (%) |
|---|---|---|---|---|---|---|
MACCS-167 bits | 80.0 | 82.2 | 80.0 | 85.9 | 78.8 | 81.3 |
ECFP4-1024 bits | 84.1 | 87.7 | 87.0 | 90.2 | 90.9 | 83.3 |
ECFP4-2048 bits | 83.7 | 84.9 | 84.1 | 89.3 | 87.9 | 80.6 |
ECFP6-1024 bits | 84.9 | 89.0 | 88.2 | 91.2 | 90.9 | 85.7 |
ECFP6-2048 bits | 84.9 | 86.3 | 85.7 | 89.5 | 90.9 | 81.1 |
