Neural network approach to the prediction of the toxicity of benzothiazolium salts from molecular structure.
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.
Hatrík
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Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia.
Zahradník
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D000818:Animals; D005056:Euglena gracilis / Q000187:drug effects; D008956:Models, Chemical; D015394:Molecular Structure; D016571:Neural Networks, Computer; D013329:Structure-Activity Relationship; D013844:Thiazoles / Q000737:chemistry* / Q000633:toxicity*
D013844:Thiazoles