Abstract

Computational toxicity modeling can have significant impact in the drug discovery process, especially when utilized as a sentinel filter for common drug safety liabilities, such as mutagenicity, carcinogenicity and teratogenicity. This review will focus on the strengths and limitations of the current computational models for predicting these drug safety liabilities, and the various strategies for incorporating these predictive models into the drug discovery process.

Keywords: Computational Analysis, Mutagenicity, Carcinogenicity, Teratogenicity, TOPKAT, MULTICASE, DEREK, quantitative structure, activity relationship (QSAR, Validation