Improved CoMFA Modeling by Optimization of Settings

  title={Improved CoMFA Modeling by Optimization of Settings},
  author={Shane D. Peterson and Wesley Schaal and Anders Karl{\'e}n},
  journal={Journal of chemical information and modeling},
  volume={46 1},
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… CONTINUE READING
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