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Table 5 Evaluation of normalised + balanceda conformal prediction model for androgen receptor antagonism at 0.2 SL

From: KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development

Dataset

Purpose

Validity

Efficiency

Accuracy

All

cl.1b

cl.0b

All

cl.1b

cl.0b

All

cl.1b

cl.0b

ToxCast-AA

train model

0.85

0.84

0.85

0.57

0.39

0.60

0.89

0.76

0.91

In-house-AA

validation I

0.90

0.90

0.89

0.20

0.18

0.23

0.75

0.80

0.71

External-AA

validation II

0.80

0.76

0.82

0.43

0.33

0.52

0.74

0.67

0.78

  1. anormalised nc score and balancing of calibration and proper training set
  2. bcl.: class (class 1 = actives, class 0 = inactives)