Main description:

The first professional reference on this highly relevant topic, for drug developers, pharmacologists and toxicologists. The authors provide more than a systematic overview of computational tools and knowledge bases for drug metabolism research and their underlying principles. They aim to convey their expert knowledge distilled from many years of experience in the field. In addition to the fundamentals, computational approaches and their applications, this volume provides expert accounts of the latest experimental methods for investigating drug metabolism in four dedicated chapters. The authors discuss the most important caveats and common errors to consider when working with experimental data. Collating the knowledge gained over the past decade, this practice-oriented guide presents methods not only used in drug development, but also in the development and toxicological assessment of cosmetics, functional foods, agrochemicals, and additives for consumer goods, making it an invaluable reference in a variety of disciplines.

Contents:

PART I: INTRODUCTION Metabolism in Drug Development PART II: SOFTWARE, WEB SERVERS AND DATA RESOURCES TO STUDY METABOLISM Software for Metabolism Prediction Online Databases and Web Servers for Drug Metabolism Research PART III: COMPUTATIONAL APPROACHES TO STUDY CYTOCHROME P450 ENZYMES Structure and Dynamics of Human Drug-Metabolizing Cytochrome P450 Enzymes Cytochrome P450 Substrate Recognition and Binding QM/MM Studies of Structure and Reactivity of Cytochrome P450 Enzymes: Methodology and Selected Applications Computational Free Energy Methods for Ascertaining Ligand Interaction with Metabolizing Enzymes Experimental Approaches to Analysis of Reactions of Cytochrome P450 Enzymes PART IV: COMPUTATIONAL APPROACHES TO STUDY SITES AND PRODUCTS OF METABOLISM Molecular Interaction Fields for Predicting the Sites and Products of Metabolism Structure-Based Methods for Predicting the Sites and Products of Metabolism Reactivity-Based Approaches and Machine Learning Methods for Predicting the Sites of Cytochrome P450-Mediated Metabolism Knowledge-Based Approaches for Predicting the Sites and Products of Metabolism PART V: COMPUTATIONAL APPROACHES TO STUDY ENZYME INHIBITION AND INDUCTION Quantitative Structure-Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors and Inducers of Metabolic Enzymes Pharmacophore-Based Methods for Predicting the Inhibition and Induction of Metabolic Enzymes Prediction of Phosphoglycoprotein (P-gp)-Mediated Disposition in Early Drug Discovery Predicting Toxic Effects of Metabolites PART VI: EXPERIMENTAL APPROACHES TO STUDY METABOLISM In vitro Models for Metabolism: Applicability for Research on Food Bioactives In vitro Approaches to Study Drug-Drug Interactions Metabolite Detection and Profiling Index