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Table 1 Classification of actives and inactives in external set by different models for ER-LBD

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