Abstract
The objective of this work was to apply artificial neural networks (ANNs) to the classification group of 43 derivatives of phenylcarbamic acid. To find the appropriate clusters Kohonen topological maps were employed. As input data, thermal parameters obtained during DSC and TG analysis were used. Input feature selection (IFS) algorithms were used in order to give an estimate of the relative importance of various input variables. Additionally, sensitivity analysis was carried out to eliminate less important thermal variables. As a result, one classification model was obtained, which can assign our compounds to an appropriate class. Because the classes contain groups of molecules structurally related, it is possible to predict the structure of the compounds (for example the position of the substitution alkoxy group in the phenyl ring) on the basis of obtained parameters.
Keywords: Kohonen network, classification, DSC, TG, multilayer perceptron
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Current Computer-Aided Drug Design
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