Modeling Anti-Allergic Natural Compounds by Molecular Topology.

Modeling Anti-Allergic Natural Compounds by Molecular Topology.
Comb Chem High Throughput Screen. 2013 Apr 16;
Authors: García-Domenech R, Zanni R, Galvez-Llompart M, de Julián-Ortiz JV
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.
PMID: 23597273 [PubMed - as supplied by publisher]

Source: Combinatorial Chemistry and High Throughput Screening - April 16, 2013 Category: Chemistry Authors: García-Domenech R, Zanni R, Galvez-Llompart M, de Julián-Ortiz JV Tags: Comb Chem High Throughput Screen Source Type: research