Computational Approaches in Cheminformatics and Bioinformatics

A breakthrough guide employing knowledge that unites cheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics for the first time, Computational Approaches in Cheminformatics and Bioinformatics provides insight on how to blend these two sciences for progressive research benefits. It describes the development and evolution of these fields, how chemical information may be used for biological relations and vice versa, the implications of these new connections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, this revolutionary text drives bioinformaticians to consider chemical structure, and similarly, encourages cheminformaticians to consider large biological systems such as protein targets and networks. Computational Approaches in Cheminformatics and Bioinformatics covers: Data sources available for modelling and prediction purposes Developments of conventional Quantitative Structure-Activity Relationships (QSAR) Computational tools for manipulating chemical and biological data Novel ways of probing the interactions between small molecules and proteins Also including insight from public (NIH), academic, and industrial sources (Novartis, Pfizer), this book offers expert knowledge to aid scientists through industry and academic study. The invaluable applications for drug discovery, cellular and molecular biology, enzymology, and metabolism make Computational Approaches in Cheminformatics and Bioinformatics the essential guidebook for evolving drug discovery research and alleviating the issue of chemical control and manipulation of various systems.

Contributors vii Foreword xi Preface xvii 1 Bridging Chemical and Biological Information: Public Knowledge Spaces 1 Paul A. Thiessen, Wolf-D. Ihlenfeldt, Evan E. Bolton, and Stephen H. Bryant 2 Bridging Chemical and Biological Data: Implications for Pharmaceutical Drug Discovery 25 Jeremy L. Jenkins, Josef Scheiber, Dmitri Mikhailov, Andreas Bender, Ansgar Schuffenhauer, Ben Cornett, Vivien Chan, Jason Kondracki, Bernhard Rohde, and John W. Davies 3 Chemoinformatics Taking Biology Into Account: Proteochemometrics 57 Jarl E. S. Wikberg, Ola Spjuth, Martin Eklund, and Maris Lapins 4 Compound Activities in Times of Systems Biology 93 David E. Patterson 5 Molecular Descriptors for Biological Systems 107 N. Sukumar, Sourav Das, Michael Krein, Rahul Godawat, Inna Vitol, Shekhar Garde, Kristin P. Bennett, and Curt M. Breneman 6 Graphs: Flexible Representations of Molecular Structures and Biological Networks 145 Milind Misra, Shawn Martin, and Jean-Loup Faulon 7 Workflow Tools for Managing Biological and Chemical Data 179 Thorsten Meinl, Bernd Wiswedel, and Michael R. Berthold 8 Using Chemical Structure to Infer Biological Function 211 Angelo D. Favia and Irene Nobeli 9 Using Chemical Structure as Probes for Biological Networks 239 Florian Nigsch Index 261