Neural Network Approach to the Prediction of the Toxicity of Benzothiazolium Salts from Molecular Structure
Štefan Hatrík, Pavol Zahradnı́k · Journal of Chemical Information and Computer Sciences · 1996
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.