Computational methods in developing quantitative structure-activity relationships (QSAR): a review

Combinatorial Chemistry & High Throughput Screening
Arkadiusz Z DudekJorge Gálvez

Abstract

Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational methods for building QSAR models. We start with outlining their usefulness in high-throughput screening and identifying the general scheme of a QSAR model. Following, we focus on the methodologies in constructing three main components of QSAR model, namely the methods for describing the molecular structure of compounds, for selection of informative descriptors and for activity prediction. We present both the well-established methods as well as techniques recently introduced into the QSAR domain.

Citations

May 28, 2013·Medicinal Chemistry Research : an International Journal for Rapid Communications on Design and Mechanisms of Action of Biologically Active Agents·Tomasz SłowińskiIrena Wolska
Sep 20, 2012·Archives of Toxicology·Christopher D RuarkJeffery M Gearhart
Jun 25, 2008·Journal of Computer-aided Molecular Design·Haiyan LiZhonggui He
Sep 17, 2009·Pharmaceutical Research·C Anthony HuntShahab Sheikh-Bahaei
Oct 12, 2010·Journal of Chemical Information and Modeling·Gene M KoRajni Garg
May 25, 2012·Journal of Chemical Information and Modeling·Siegfried S F LeungMatthew P Jacobson
Sep 21, 2013·Journal of Chemical Information and Modeling·Danielle NewbyTaravat Ghafourian
Oct 25, 2008·Critical Reviews in Food Science and Nutrition·Gregory Tucker, Kevin Robards
May 21, 2011·SAR and QSAR in Environmental Research·K Z MyintX-Q Xie
Mar 19, 2013·Chemistry Central Journal·Deepak SinglaUNKNOWN Open Source Drug Discovery Consortium
Feb 2, 2010·Automated Experimentation·Andrew SparkesRoss D King
Dec 15, 2010·International Journal of Molecular Sciences·Kyaw Zeyar Myint, Xiang-Qun Xie
Jan 10, 2013·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mariusz ButkiewiczJens Meiler
Sep 12, 2014·Nanotoxicology·Ratna TantraTerry Wilkins
May 1, 2013·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Norka B H LozanoAlbérico B F Da Silva
Feb 15, 2016·Journal of Molecular Modeling·Marquita WatkinsJerzy Leszczynski
Apr 4, 2012·Expert Opinion on Drug Discovery·Jorge GálvezRamón García-Domenech
Dec 3, 2014·Expert Opinion on Drug Metabolism & Toxicology·Vinícius Gonçalves MaltarolloKathia Maria Honorio
Jan 24, 2016·BMC Bioinformatics·André C A NascimentoIvan G Costa
Jan 17, 2013·Bioorganic & Medicinal Chemistry Letters·Lingling ZhaoZhuoyong Zhang
Dec 4, 2012·Enzyme and Microbial Technology·Fabiola MedinaRafael Vazquez-Duhalt
Nov 28, 2012·Fluid Phase Equilibria·Krishna M YerramsettyKhaled A M Gasem
Feb 24, 2010·Journal of Pharmacological and Toxicological Methods·Sandhya Kortagere, Sean Ekins
Dec 4, 2015·Journal of Cheminformatics·Stanislav GeidlJaroslav Koča
Sep 30, 2009·Small·Tomasz PuzynJerzy Leszczynski
Aug 2, 2007·Medicinal Research Reviews·Maykel Pérez GonzálezMarta Teijeira
Jun 22, 2007·Chemical Biology & Drug Design·Bahram HemmateenejadAbbas Shafiee
Feb 4, 2009·Chembiochem : a European Journal of Chemical Biology·Benoit R M Villiers, Florian Hollfelder
Aug 24, 2010·Chemistry & Biodiversity·Lorentz JäntschiRadu E Sestraş
Sep 1, 2011·Molecular Informatics·Katja HansenKlaus-Robert Müller

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