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• W2020129073 abstract "The possibility of improving the predictive ability of comparative molecular field analysis (CoMFA) by settings optimization has been evaluated to show that CoMFA predictive ability can be improved. Ten different CoMFA settings are evaluated, producing a total of 6120 models. This method has been applied to nine different data sets, including the widely used benchmark steroid data set, as well as eight other data sets proposed as QSAR benchmarking data sets by Sutherland et al. (J. Med. Chem. 2004, 47, 5541−5554). All data sets have been studied using training and test sets to allow for both internal (q2) and external (r2pred) predictive ability assessment. CoMFA settings optimization was successful in developing models with improved q2 and r2pred as compared to default CoMFA modeling. Optimized CoMFA is compared with comparative molecular similarity indices analysis (CoMSIA) and holographic quantitative structure−activity relationship (HQSAR) models and found to consistently produce models with improved or equivalent q2 and r2pred. The ability of settings optimization to improve model predictive ability has been validated using both internal and external predictions, and the risk of chance correlation has been evaluated using response variable randomization tests." @default.
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• W2020129073 date "2005-11-03" @default.
• W2020129073 modified "2023-09-23" @default.
• W2020129073 title "Improved CoMFA Modeling by Optimization of Settings" @default.
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• W2020129073 doi "https://doi.org/10.1021/ci049612j" @default.
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