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Combinatorial Chemistry & High Throughput Screening

Editor-in-Chief

ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Modeling Anti-Allergic Natural Compounds by Molecular Topology

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

Volume 16, Issue 8, 2013

Page: [628 - 635] Pages: 8

DOI: 10.2174/1386207311316080005

Price: $65

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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