Use of 3D QSAR models for database screening: a feasibility study

Journal of Chemical Information and Modeling
Alexander Hillebrecht, Gerhard Klebe

Abstract

The applicability and scope of 3D QSAR methods (CoMFA, CoMSIA) to screen databases are examined. A protocol requiring minimal user intervention has been established to align training and test set molecules using FlexS. As model system isozymes of human carbonic anhydrase (hCA) are used, all results are exemplified studying affinity toward hCA II and selectivity between hCA I and II. The predictive power of the obtained models is assessed through prediction of 663 compounds not included in the training set and compared to 2D QSAR models derived from fragment (MACCS) or property (VSA) based descriptors. The predictive power is evaluated with respect to the following criteria: the numerical, concerning the absolute accuracy of prediction, and the categorical, characterizing the ability to assign a compound to the correct activity class.

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Citations

Nov 30, 2013·Nature Reviews. Drug Discovery·John G CummingHongming Chen
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
Mar 24, 2011·Future Medicinal Chemistry·Eugene N MuratovVictor E Kuz'min
Jun 18, 2014·Journal of Computer-aided Molecular Design·Bernd Wendt, Richard D Cramer
Aug 31, 2010·Journal of Molecular Graphics & Modelling·Xincai LuoPeter R Bernstein
Feb 3, 2009·Molecular Diversity·Lívia B Salum, Adriano D Andricopulo
Jan 27, 2021·Journal of Chemical Information and Modeling·Benjamin P BrownJens Meiler
Oct 30, 2008·Journal of Chemical Information and Modeling·Richard D CramerFarhad Soltanshahi

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