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QSAR models for the fumigant activity pbkp_rediction of essential oils

Abstract:

The Quantitative Structure-Activity Relationships (QSAR) theory, which allows pbkp_redicting the insecticidal activity of chemical compounds through calculations from the molecular structure, is applied on 23 essential oils composed of 402 structurally diverse compounds at different chemical compositions. A large number of 114,871 conformation-independent molecular descriptors are computed through different types of freely available open-source programs. Mixture descriptors are calculated based on molecular descriptors of the essential oil components and their composition. The best resulting three-descriptor linear regression models are established through the Replacement Method variable subset selection approach. The results obtained in the present work are interesting for pbkp_redicting the fumigant activity of these essential oil complex mixtures, by means of simple non-conformational QSAR models.