Diversity selection algorithms
Valerie J. Gillet · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011
Abstract Molecular diversity has been an important topic in chemoinformatics for the last two decades following the introduction of high‐throughput screening and combinatorial chemistry techniques. This article reviews the main algorithms that have been developed for assessing the diversity of a set of compounds and for selecting a diverse subset of compounds from a larger library. Particular focus is given to recent trends including the use of scaffolds as a way of assessing molecular diversity and the importance now given to optimizing multiple properties simultaneously in an attempt to reduce late stage attrition during the drug development stage of drug discovery. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 580‐589 DOI: 10.1002/wcms.33 This article is categorized under: Computer and Information Science > Chemoinformatics