Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

@article{Netzeva2005DescriptionOT,
  title={Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs},
  author={Tatiana I. Netzeva and Aynur O. Aptula and Emilio Benfenati and Mark T. D. Cronin and Giuseppina C. Gini and Iglika Lessigiarska and Uko Maran and Marjan Vracko and Gerrit Sch{\"u}{\"u}rmann},
  journal={Journal of chemical information and modeling},
  year={2005},
  volume={45 1},
  pages={106-14}
}
The quality of quantitative structure-activity relationship (QSAR) models depends on the quality of their constitutive elements including the biological activity, statistical procedure applied, and the physicochemical and structural descriptors. The aim of this study was to assess the comparative use of ab initio and semiempirical quantum chemical calculations for the development of toxicological QSARs applied to a large and chemically diverse data set. A heterogeneous collection of 568 organic… CONTINUE READING
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Comparison of a number of commercial software programs for the prediction of octanol - water partition coefficient

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