Table 4 Average similarity values of external set molecules (only actives) towards active and inactive subsets of training set for ER-LBD
From: Computational methods for prediction of in vitro effects of new chemical structures
Fingerprint | Average T against actives | Average T against inactives |
|---|---|---|
MACCS | 0.71 | 0.79 |
ECFP4 | 0.41 | 0.5 |
ESTATE | 0.78 | 0.94 |