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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

DatasetPurposeValidityEfficiencyAccuracy
Allcl.1bcl.0bAllcl.1bcl.0bAllcl.1bcl.0b
ToxCast-AAtrain model0.850.840.850.570.390.600.890.760.91
In-house-AAvalidation I0.900.900.890.200.180.230.750.800.71
External-AAvalidation II0.800.760.820.430.330.520.740.670.78
  1. anormalised nc score and balancing of calibration and proper training set
  2. bcl.: class (class 1 = actives, class 0 = inactives)