Computational Chemogenomics  book cover
1st Edition

Computational Chemogenomics

Edited By

Edgar Jacoby

ISBN 9789814411394
Published December 3, 2013 by Jenny Stanford Publishing
264 Pages 19 Color & 17 B/W Illustrations

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Book Description

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

Table of Contents

Chemogenomics Approaches for the Quantitative Comparison of Biological Targets . Herbert Koeppen and Michael Bieler
Considerations on the Drug-like Chemical Space. Jean-Louis Reymond, Lars Ruddigkeit and Mahendra Awale
Chemogenomic Protein-Family Methods in Drug Discovery: Profile-QSAR and Kinase-Kernel. Prasenjit Mukherjee and Eric Martin
Virtual Screening and Target Fishing for Natural Products Using 3D Pharmacophores. Gerhard Wolber and Judith M. Rollinger
Computational Analysis of Ligand Binding Pockets. Felix Reisen, Gisbert Schneider
Binding Site Similarity Search to Identify Novel Target-Ligand Complexes. Didier Rognan
ChemProt: A Disease Chemical Biology Database. Olivier Taboureau and Tudor I. Oprea
Scientific Requirements for the Next Generation Semantic Web-based Chemogenomics and Systems Chemical Biology Molecular Information System OPS. Edgar Jacoby, Kamal Azzaoui, Stefan Senger,Emiliano Cuadrado Rodríguez, Mabel Loza, Antony J. Williams,Victor de la Torre, Jordi Mestres, Olivier Taboureau, Matthias Rarey, Christine Chichester, Niklas Blomberg, Lee Harland, Barbara Zdrazil, Marta Pinto, Gerhard Ecker

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