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Voyages to the (un)known: adaptive design of bioactive compounds

Paper ID Volume ID Publish Year Pages File Format Full-Text
37470 45359 2009 9 PDF Available
Voyages to the (un)known: adaptive design of bioactive compounds

De novo drug design has emerged as a valuable concept for the rapid identification of lead structure candidates. In particular, fragment-based molecular assembly methods have been successfully employed for the automated design of screening compounds. Here, we review the current status of these approaches, with an emphasis on adaptive techniques that can be used to artificially evolve novel bioactive molecules. Evolutionary algorithms (EAs) and particle swarm optimization (PSO) are presented as preferred techniques for iterative virtual synthesis and testing. By the inclusion of straightforward synthesis rules, druglike compounds can be obtained. Evolving compound libraries are particularly suited for hit and lead finding in situations where resources are limited and the complete testing of a large screening compound collection is prohibitive.

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Voyages to the (un)known: adaptive design of bioactive compounds
Database: Elsevier - ScienceDirect
Journal: - Volume 27, Issue 1, January 2009, Pages 18–26
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Physical Sciences and Engineering Chemical Engineering Bioengineering