Neural Network Approach to the Prediction of the Toxicity of Benzothiazolium Salts from Molecular Structure
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 36 (5) , 992-995
- https://doi.org/10.1021/ci960342h
Abstract
The prediction of the toxicity of benzothiazolium salts calculated by the neural network model is presented. The results are comparable with the previous calculations based on the Free−Wilson additivity model. The method of calculation of activity contributions of substituents is described.Keywords
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