From: Computational methods for prediction of in vitro effects of new chemical structures
ER-LBD | True positives/actives (out of 20) | True negatives/inactives (out of 580) | Cross-validation AUC | External set AUC |
---|---|---|---|---|
NB with ECFP4 | 9 | 500 | 0.76 | 0.71 |
NB with MACCS | 8 | 468 | 0.73 | 0.69 |
RF with ECFP4 | 2 | 574 | 0.82 | 0.78 |
RF with MACCS | 4 | 576 | 0.83 | 0.81 |
PNN with ECFP4 | 0 | 580 | 0.77 | 0.69 |
PNN with MACCS | 0 | 580 | 0.78 | 0.69 |