Drug Metabolism Prediction

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