Molecular Diversity

, Volume 16, Issue 2, pp 389–400

QSAR classification of metabolic activation of chemicals into covalently reactive species

Full-Length Paper

DOI: 10.1007/s11030-012-9364-3

Cite this article as:
Liew, C.Y., Pan, C., Tan, A. et al. Mol Divers (2012) 16: 389. doi:10.1007/s11030-012-9364-3


Metabolic activation of chemicals into covalently reactive species might lead to toxicological consequences such as tissue necrosis, carcinogenicity, teratogenicity, or immune-mediated toxicities. Early prediction of this undesirable outcome can help in selecting candidates with increased chance of success, thus, reducing attrition at all stages of drug development. The ensemble modelling of mixed features was used for the development of a model to classify the metabolic activation of chemicals into covalently reactive species. The effects of the quality of base classifiers and performance measure for sorting were examined. An ensemble model of 13 naive Bayes classifiers was built from a diverse set of 1,479 compounds. The ensemble model was validated internally with five-fold cross validation and it has achieved sensitivity of 67.4% and specificity of 93.4% when tested on the training set. The final ensemble model was made available for public use.


QSARQSTREnsembleToxicityReactive metabolitePredictionScreening software

Supplementary material

11030_2012_9364_MOESM1_ESM.xls (221 kb)
ESM 1 (XLS 221 kb)

Copyright information

© Springer Science+Business Media B.V. 2012

Authors and Affiliations

  1. 1.Pharmaceutical Data Exploration Laboratory, Department of PharmacyNational University of SingaporeSingaporeSingapore
  2. 2.NUS High School of Mathematics and ScienceSingaporeSingapore