Neural network approach to the prediction of the toxicity of benzothiazolium salts from molecular structure

S Hatrík; P Zahradník

doi:10.1021/ci960342h

Neural network approach to the prediction of the toxicity of benzothiazolium salts from molecular structure

J Chem Inf Comput Sci. 1996 Sep-Oct;36(5):992-5. doi: 10.1021/ci960342h.

Authors

S Hatrík¹, P Zahradník

Affiliation

¹ Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia.

PMID: 8831139
DOI: 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.

Publication types

Comparative Study

MeSH terms

Animals
Euglena gracilis / drug effects
Models, Chemical
Molecular Structure
Neural Networks, Computer*
Structure-Activity Relationship
Thiazoles / chemistry*
Thiazoles / toxicity*

Substances

Thiazoles