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.
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.

Handbook of Chemoinformatics Algorithms
452
Handbook of Chemoinformatics Algorithms
452Product Details
ISBN-13: | 9781420082920 |
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Publisher: | Taylor & Francis |
Publication date: | 04/21/2010 |
Series: | Chapman & Hall/CRC Computational Biology Series |
Pages: | 452 |
Product dimensions: | 6.10(w) x 9.30(h) x 1.10(d) |