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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