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Table 2 Conformal prediction models built for androgen receptor antagonism

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

Model nameDescriptorsncaBalancing
OriginalMorgan + MACCSDefaultNo
NormalisedMorgan + MACCS + physchembNormalisedNo
Normalised + balancedMorgan + MACCS + physchembNormalisedYes
  1. anc: nonconformity score
  2. bphysicochemical descriptors