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Diversity selection algorithms
Author(s) -
Gillet Valerie J.
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.33
Subject(s) - cheminformatics , diversity (politics) , computer science , selection (genetic algorithm) , attrition , set (abstract data type) , data science , artificial intelligence , bioinformatics , biology , sociology , medicine , dentistry , anthropology , programming language
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