title: Modeling anti-allergic natural compounds by molecular topology.
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.
authors.affiliation: Molecular Connectivity & Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Avenida V. A. Estelles s/n, 46100, Burjasot Valencia, Spain. ramon.garcia@uv.es
authors.forename: Ramón
authors.initials: R
authors.lastname: García-Domenech
authors.forename: Riccardo
authors.initials: R
authors.lastname: Zanni
authors.forename: María
authors.initials: M
authors.lastname: Galvez-Llompart
authors.forename: J Vicente
authors.initials: JV
authors.lastname: de Julián-Ortiz
mesh_terms: D018926:Anti-Allergic Agents / Q000737:chemistry* / Q000494:pharmacology*; D001185:Artificial Intelligence; D016002:Discriminant Analysis; D006801:Humans; D008954:Models, Biological; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship
chemical_list: D018926:Anti-Allergic Agents