Table 1 Performance of human ADE prediction models built with different data sets.

From: Expanding biological space coverage enhances the prediction of drug adverse effects in human using in vitro activity profiles

Model

All ADEs (397)

ADEs at therapeutic dose (232)

Best AUC-ROC

Mean AUC-ROC

ADEs with AUC-ROC > 0.75

Best AUC-ROC

Mean AUC-ROC

ADEs with AUC-ROC > 0.75

Animal toxicity

0.70

0.56

0

0.69

0.57

0

Assay

0.72

0.55

0

0.69

0.55

0

Structure

0.86

0.64

26

0.86

0.68

28

Assay plus selected DTA

0.86

0.63

22

0.85

0.65

18

Assay plus DTA

0.87

0.67

50

0.87

0.71

66

Structure plus assay plus selected DTA

0.88

0.66

42

0.87

0.70

45

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