Prediction of Health and Environment Hazards of Chemicals: A Hierarchial Approach Using QMSA and QSAR
Final rept. 1 Oct 1997-30 Sep 2000
MINNESOTA UNIV DULUTH
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During the first year of the project, the majority of effort was spent in the development of novel hierarchial QSAR methods, QMSA techniques and the applications of these methods in the prediction of toxicological, physiochemical and biomedicinal properties of different sets of chemicals. During the second year of the project, our effort was directed towards the development of novel optimal molecular descriptors, the development and use of new topological indices, the study of the intercorrelation of a large number of molecular descriptors, and the use of calculated molecular descriptors in the prediction of toxicological and toxicologically-relevant properties. The third year of the project focused on the further expansion of our theoretical molecular descriptor set through the further development of new topological indices and the acquisition of several other well-known software packages for the calculations of molecular descriptors, viz., CODESSA v2.0 and MolconnZ v3.50.
- Physical Chemistry
- Computer Programming and Software