Handbook of Chemoinformatics Algorithms (Chapman & Hall/CRC Computational Biology Series) - Hardcover

Hardcover

ISBN 10: 1420082922 ISBN 13: 9781420082920

Publisher: Chapman and Hall/CRC, 2010

Synopsis

Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.

After a historical perspective of the applications of algorithms and graph theory to chemical problems, the book presents algorithms for two-dimensional chemical structures and three-dimensional representations of molecules. It then focuses on molecular descriptors, virtual screening methods, and quantitative structure–activity relationship (QSAR) models, before introducing algorithms to enumerate and sample chemical structures. The book also covers computer-aided molecular design, reaction network generation, and open source software and database technologies. The remaining chapters describe techniques developed in the context of bioinformatics and computational biology and their potential applications to chemical problems.

This handbook presents a selection of algorithms relevant in practice, making the book useful to those working in the field. It offers an up-to-date account of many algorithmic aspects of chemoinformatics.

About this title

About the Author

Jean-Loup Faulon is a professor in the Department of Biology at the University of Evry in France.

Andreas Bender is an assistant professor in the Leiden/Amsterdam Center for Drug Research (LACDR) at Leiden University in the Netherlands.

Edition details

• Publisher: Chapman and Hall/CRC
• Publication date: 2010
• Language: English
• ISBN 10: 1420082922
• ISBN 13: 9781420082920
• Binding: Hardcover
• Edition number: 1
• Number of pages: 452
• Editor: Jean-Loup Faulon, Andreas Bender