Handbook of Chemoinformatics Algorithms

1st Edition

Jean-Loup Faulon, Andreas Bender

Chapman and Hall/CRC
Published April 21, 2010
Reference - 454 Pages - 153 B/W Illustrations
ISBN 9781420082920 - CAT# C2922
Series: Chapman & Hall/CRC Mathematical and Computational Biology


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  • Explains how algorithms and graph theory describe chemical structures and compute chemical descriptors applied to chemical problems, such as structure–activity/property predictions
  • Explores the development and validation of QSAR models
  • Describes virtual screening techniques, docking methods, inverse-QSAR methods, and de novo design algorithms
  • Covers applications in combinatorial library design and synthesis design
  • Reviews open source software and databases
  • Illustrates applications of bioinformatics techniques to chemical problems, including tree alignment algorithms, classical machine learning algorithms, biological network inference, and systems biology


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.