Computational Toxicology in Drug Discovery: Opportunities and Limitations

Abstract

Different methods of computational toxicology are used in drug discovery to reveal toxic and dangerous side effects of drug candidates on early stages of drug development. Information about chemoinformatic, toxicogenomic and system biological approaches, commercial and freely available software and resources with data about toxicity of chemicals used in computational toxicology are represented. General rules and key components of QSAR modeling in respect to opportunities and limitations of computational toxicology in drug discovery are considered. The questions of computer evaluation of drug interaction with antitargets, drug-metabolizing enzymes, drug-transporters and related with such interaction toxic and side effects are discussed in the chapter. Along with an overview of existing approaches we give examples of the practical application of computer programs GUSAR, PASS and PharmaExpert to assess the general toxicity and toxic properties of individual drug-like compounds and drug combinations.