Chapter 5 – In Silico Approaches for Predictive Toxicology

Abstract In silico toxicology plays a vital role in the assessment of safety/toxicity of chemicals and the drug development process. Computational approaches continue to increase in capability and applicability to predictive toxicology. These advanced methodology are utilized in various stages of the development of substance by prediction of properties that correlate with toxicity endpoints, structure activity relationship models for new chemical formulations, and building/retrieving information on chemical databases. This chapter covers different aspects of computational approaches that focuses on in silico toxicology , that aims to complement prevailing in vitro/in vivo toxicity tests to predict toxicity and prioritize chemicals/drugs to minimize harmful effects. The state-of-the-art computational approaches used in in silico toxicology are highlighted in this chapter. Special attention has been drawn on the usefulness of quantitative structure activity relationship models for toxicity prediction, descriptor development for predictive toxicology and databases/in silico tools used for toxicity prediction.