A bright future for evolutionary methods in drug design

Le, T and Winkler, D 2015, 'A bright future for evolutionary methods in drug design', ChemMedChem: chemistry enabling drug discovery, vol. 10, no. 8, pp. 1296-1300.


Document type: Journal Article
Collection: Journal Articles

Title A bright future for evolutionary methods in drug design
Author(s) Le, T
Winkler, D
Year 2015
Journal name ChemMedChem: chemistry enabling drug discovery
Volume number 10
Issue number 8
Start page 1296
End page 1300
Total pages 5
Publisher Wiley
Abstract Most medicinal chemists understand that chemical space is extremely large, essentially infinite. Although high-throughput experimental methods allow exploration of drug-like space more rapidly, they are still insufficient to fully exploit the opportunities that such large chemical space offers. Evolutionary methods can synergistically blend automated synthesis and characterization methods with computational design to identify promising regions of chemical space more efficiently. We describe how evolutionary methods are implemented, and provide examples of published drug development research in which these methods have generated molecules with increased efficacy. We anticipate that evolutionary methods will play an important role in future drug discovery.
Subject Cheminformatics and Quantitative Structure-Activity Relationships
Electroanalytical Chemistry
Theory and Design of Materials
Keyword(s) chemical space
drug design
drug-like space
evolutionary algorithms
genetic algorithms
DOI - identifier 10.1002/cmdc.201500161
Copyright notice © 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim.
ISSN 1860-7179
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Citation counts: TR Web of Science Citation Count  Cited 10 times in Thomson Reuters Web of Science Article | Citations
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