B.D. Gute, G.D. Grunwald and S.C. Basak

A Hierarchical Approach to Predictive Toxicology using Computed Molecular Descriptors

Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, Duluth, MN 55811, USA. E-mail: bgute@wyle.nrri.umn.edu

Recently there has been an increased focus on the use of computed theoretical descriptors of molecular structure to model the activity of a wide variety of compounds. This interest is driven by the fact that these theoretical descriptors can be calculated directly from the molecular structure of a compound. Additionally, the lack of available experimental data necessary for the hazard assessment of many of the compounds in commerce today has driven the need for non-empirical methods to characterize molecular structure for use in toxicity estimation and hazard assessment for existing chemicals and in the rational design of new chemicals. Several of our recent studies [1-5] have utilized a hierarchical approach in developing quantitative structure-activity relationships (QSAR) using non-empirical descriptors for a wide range of physicochemical and biological properties. This approach has been followed for several reasons:

  1. to limit the number of independent variables used in model construction to minimize the chance of spurious correlations, and
  2. to examine the contribution of distinct sets of indices to modeling, e.g, topostructural, topochemical, geometrical indices, and quantum chemical indices.


  1. Basak, S.C., B.D. Gute and G.D. Grunwald. 1996. J. Chem. Inf. Comput. Sci. 36:1054-1060.
  2. Gute, B.D. and S.C. Basak. 1997. SAR QSAR Environ. Res. 7:117-131.
  3. Basak, S.C.; B.D. Gute and G.D. Grunwald. 1997. In: Quantitative Structure-Activity Relationships in Environmental Sciences, Chen, F. and Schuurman, G., Eds.; SETAC Press: 1998; Vol. VII, pp. 245-261.
  4. Gute, B.D., G.D. Grunwald, and S.C. Basak. 1997. SAR QSAR Environ. Res. - submitted.
  5. Basak, S.C.; B.D. Gute and G.D. Grunwald. 1998. J. Chem. Inf. Comput. Sci. - submitted.
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