Modeling Anti-Allergic Natural Compounds by Molecular Topology

Author(s): Ramon Garcia-Domenech, Riccardo Zanni, Maria Galvez-Llompart, J. Vicente de Julian-Ortiz.

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 16 , Issue 8 , 2013

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Abstract:

Molecular topology has been applied to the search of QSAR models able to identify the anti-allergic activity of a wide group of heterogeneous compounds. Through the linear discriminant analysis and artificial neural networks, correct classification percentages above 85% for both the training set and the test set have been obtained. After carrying out a virtual screening with a natural product library, about thirty compounds with theoretical anti-allergic activity have been selected. Among them, hesperidin, naringin, salinomycin, sorbitol, curcumol, myricitrin, diosmin and kinetin stand out. Some of these compounds have already been referenced as having anti-allergic activity.

Keywords: Anti-allergic drugs, artificial neural networks, linear discriminant analysis, molecular topology, natural products, pattern recognition, QSAR.

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Article Details

VOLUME: 16
ISSUE: 8
Year: 2013
Page: [628 - 635]
Pages: 8
DOI: 10.2174/1386207311316080005
Price: $58

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