Computational Chemogenomics

Book Preface

In the last decade chemogenomics emerged as a new interdisciplinary biomedical research ield that aims to identify systematically all ligands and modulators for all gene products in order to allow the accelerated study of their function and the discovery of new medicines.

Computational chemogenomics focuses on new in silico applications, such as compound library design and virtual screening, to expand the bioactive chemical space, target hopping of chemotypes to identify synergies within related drug discovery projects, or to repurpose known drugs, elucidation of the mechanism of action of compounds, or identiication of off-target effects by cross-reactivity and proiling analysis. Both ligand-based and structure-based in silico approaches, as reviewed in this book, play important roles in all these applications.

Written by leading scientists involved in chemogenomics research, this book provides a comprehensive overview of the current state-of-the-art computational chemogenomics approaches. Examples pursued in the academia, as well as pharmaceutical setups, are provided.

Chapter 1, contributed by Dr. Herbert Koeppen and Dr. Michael Bieler from Boehringer Ingelheim, provides a general introduction of chemogenomics approaches for the quantitative analysis of biological targets. Prof. Jean-Louis Reymond of the University of Berne provides in chapter 2 a general introduction to chemical space, which is the irst dimension of the chemogenomics structure–activity relationship (SAR) space.