Overview
- Editors:
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Jürgen Bajorath
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, Department of Life Science Informatics, Rheinische Friedrich-Wilhelms-Universitä, Bonn, Germany
- Features detailed contributions from researchers who have shaped the chemoinformatics field
- Reflects classic techniques for chemoinformatics and chemical biology as well as cutting-edge methodologies
- Includes easy to use information and clear advice to guide readers toward successful implementation
- Includes supplementary material: sn.pub/extras
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Table of contents (22 protocols)
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- Gerald M. Maggiora, Veerabahu Shanmugasundaram
Pages 39-100
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- Lisa Peltason, Jürgen Bajorath
Pages 119-132
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- Martin Vogt, Jürgen Bajorath
Pages 159-173
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- Kristian Birchall, Valerie J. Gillet
Pages 197-212
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- Peter Ertl, Ansgar Schuffenhauer, Steffen Renner
Pages 245-260
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- Markus Hartenfeller, Gisbert Schneider
Pages 299-323
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- Diogo A. R. S. Latino, João Aires-de-Sousa
Pages 325-340
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- Jerry O. Ebalunode, Charles Jagun, Weifan Zheng
Pages 341-358
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- Andrew J. Tebben, Dora M. Schnur
Pages 359-386
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- Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, Cullen Cavallaro
Pages 387-434
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- Anne Kümmel, Christian N. Parker
Pages 435-457
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- Tudor I. Oprea, Elebeoba E. May, Andrei Leitão, Alexander Tropsha
Pages 459-488
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- David Vidal, Ricard Garcia-Serna, Jordi Mestres
Pages 489-502
About this book
Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular Biology™ series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area.
Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.
Editors and Affiliations
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, Department of Life Science Informatics, Rheinische Friedrich-Wilhelms-Universitä, Bonn, Germany
Jürgen Bajorath
