Predicting Toxicity and Degradability of Quadricyclane, Fluorocarbon Ethers and Their Analogs.
Final rept. 1 Aug 96-31 Jul 97,
MINNESOTA UNIV DULUTH
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A number of novel molecular similarity methods have been developed using topos-structural and topochemical parameters which can be computed directly from molecular structure using POLLY. Topological indices TIs, atom pairs APs, geometrical parameters, and semiempirical quantum chemical parameters have been used for molecular similarity analysis and development of hierarchical QSAR models. The relative effectiveness of the various similarity techniques in selecting analogs and estimating properties of toxicological importance have been tested on a selected set of properties such as mutagenicity, acute toxicity, lipophilicity logP, octanolwater, etc. The K nearest neighbor KNN method, K1,2...25, has been used ingenerating probe-induced subsets from different databases. Results show that the KNN method gives the best estimate of properties at K5-1O for the properties studied.
- Organic Chemistry