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Overview
Algorithms for chemoinformatics
Article first published online: 14 APR 2011
DOI: 10.1002/wcms.42
Copyright © 2011 John Wiley & Sons, Ltd.
Issue
1759-0884/asset/cover.gif?v=1&s=55645f829db67bff0e93b05593f2cd869ef3a57b "Wiley Interdisciplinary Reviews: Computational Molecular Science")
Wiley Interdisciplinary Reviews: Computational Molecular Science
Volume 1, Issue 5, pages 716–726, September/October 2011
Additional Information
How to Cite
Brown, N. (2011), Algorithms for chemoinformatics. Wiley Interdisciplinary Reviews: Computational Molecular Science, 1: 716–726. doi: 10.1002/wcms.42
Publication History
- Issue published online: 2 AUG 2011
- Article first published online: 14 APR 2011
- Abstract
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Graphical Abstract
Abstract
The field of chemoinformatics makes use of a great number of different computational algorithms from mathematics and computer science as well as algorithms that are defined explicitly for challenges specific to chemoinformatics. This article provides an overview of algorithms and algorithmic complexity together with a review of common algorithmic design paradigms. These approaches are then given context with a set of relevant examples from chemoinformatics with definitions of the algorithms and, where relevant, graphical explanations. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 716-726 DOI: 10.1002/wcms.42