The Use of Artificial Neural Networks for the Selection of the Most Appropriate Thermal Parameters and for the Classification of a Set of Phenylcarbamic Acid Derivates

Author(s): Michal H. Umbreit, Piotr Nowicki, Jolanta Klos, Josef Cizmarik

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 9 , Issue 6 , 2006

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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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Article Details

VOLUME: 9
ISSUE: 6
Year: 2006
Page: [455 - 464]
Pages: 10
DOI: 10.2174/138620706777698472
Price: $65

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