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Table 4 Information on KnowTox-AA and other CP methods using the random forest ML algorithm to predict androgen receptor antagonism

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

MethodData source: actives/inactivesCP aggregation methodaDescriptors
KnowTox-AAToxCast: 868/5842ACPMorgan+MACCS
(\(+\hbox {physchem}\))
eMolTox [35]b\(\hbox {Literature}\):d
(1) 532/6207
(2) 406/6256
ACP\(\hbox {Morgan + physchem}\)
Norinder et al. [33]cJensen et al. [42]:
CCP(1) Dragon
(2) Signatures
(3) Physchem
  1. aACP aggregated conformal predictor, CCP cross-conformal predictor [48]
  2. bTwo models ((1), (2)) fitted on two different AA datasets
  3. cThree models ((1), (2), (3)) with different fingerprints trained on one AA dataset
  4. dData for a total of 174 CP models originated from ChEMBL, Pubchem, Toxnet, eChemPortal databases and literature [35]