PMID: 11911707Mar 26, 2002Paper

Combinatorial library design using a multiobjective genetic algorithm

Journal of Chemical Information and Computer Sciences
V J GilletDarren V S Green

Abstract

Early results from screening combinatorial libraries have been disappointing with libraries either failing to deliver the improved hit rates that were expected or resulting in hits with characteristics that make them undesirable as lead compounds. Consequently, the focus in library design has shifted toward designing libraries that are optimized on multiple properties simultaneously, for example, diversity and "druglike" physicochemical properties. Here we describe the program MoSELECT that is based on a multiobjective genetic algorithm and which is able to suggest a family of solutions to multiobjective library design where all the solutions are equally valid and each represents a different compromise between the objectives. MoSELECT also allows the relationships between the different objectives to be explored with competing objectives easily identified. The library designer can then make an informed choice on which solution(s) to explore. Various performance characteristics of MoSELECT are reported based on a number of different combinatorial libraries.

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Citations

Jan 5, 2007·Journal of Computer-aided Molecular Design·Simon J CottrellRobin Taylor
Dec 8, 2007·Journal of Computer-aided Molecular Design·Andreas SchüllerGisbert Schneider
Jul 30, 2008·Journal of Computer-aided Molecular Design·Robert D Clark, Edmond Abrahamian
Aug 22, 2013·Journal of Computer-aided Molecular Design·P G PolishchukA Varnek
Aug 5, 2010·Pharmaceutical Research·Sean EkinsChris L Waller
Jun 20, 2002·Journal of Molecular Graphics & Modelling·Valerie J GilletDarren V S Green
Aug 23, 2003·Journal of Molecular Graphics & Modelling·Eric A JamoisMarvin Waldman
Jun 27, 2003·Current Opinion in Chemical Biology·Eric A Jamois
Jun 27, 2003·Current Opinion in Chemical Biology·Sally Rose, Adrian Stevens
Aug 2, 2005·Nature Reviews. Drug Discovery·Gisbert Schneider, Uli Fechner
Feb 14, 2006·Journal of Computational Biology : a Journal of Computational Molecular Cell Biology·Tim HohmDaniel Hoffmann
Sep 26, 2012·Journal of Cheminformatics·Manish SudShankar Subramaniam
Jun 1, 2012·Expert Opinion on Drug Discovery·Orazio NicolottiAngelo Carotti
Feb 11, 2015·Advanced Drug Delivery Reviews·Sheng TianTingjun Hou
May 25, 2011·Drug Discovery Today·Scott J LusherJacob de Vlieg
Nov 14, 2008·Trends in Biotechnology·Gisbert SchneiderPetra Schneider
Mar 12, 2008·Current Opinion in Chemical Biology·Valerie J Gillet
Jun 22, 2011·Luminescence : the Journal of Biological and Chemical Luminescence·Lei ChenRu-Shi Liu
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Jun 9, 2004·Current Opinion in Chemical Biology·Daniel C Weaver
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Aug 28, 2010·Journal of Chemical Information and Modeling·Patrick PfefferGerhard Klebe
Jan 10, 2013·Journal of Chemical Information and Modeling·Peter Willett
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Jun 10, 2015·Journal of Chemical Information and Modeling·Nicholas C FirthJulian Blagg

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