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Principal components of localization-delocalization matrices: new descriptors for modeling biological activities of organic compounds. Part I: mosquito insecticides and repellents

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Abstract

Malaria is a devastating disease affecting hundreds of millions of people worldwide. Computational chemistry is on the front lines of the development of new and more effective compounds for reducing the transmission of the malaria parasite. The newly developed localization-delocalization matrices and the principal component eigenvectors derived from the localization-delocalization matrices have been shown previously to be good descriptors for relating molecular electronic structure to molecular properties/activities. The principal components of the localization-delocalization matrices were successfully used to build predictive models of the toxicities of semiochemicals to mosquitoes and the electroantennographic responses of mosquitoes to the electronic structures of repellents.

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Acknowledgements

The author thanks Cherif Matta (Mount Saint Vincent University) and Michael Alford for useful discussions. Funding for some aspects of this work was through an internal IR&D from TDA Research, Inc.

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  1. TDA Research, Inc., Golden, CO, USA

    Ronald L. Cook

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  1. Ronald L. Cook
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Correspondence to Ronald L. Cook.

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Funding was provided by Internal IR & D funds by TDA Research and no human or animal test subjects we used in this research.

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There were no potential conflicts of interest.

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This paper is dedicated to Professor Lou Massa on the occasion of his Festschrift.

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Cook, R.L. Principal components of localization-delocalization matrices: new descriptors for modeling biological activities of organic compounds. Part I: mosquito insecticides and repellents. Struct Chem 28, 1525–1535 (2017). https://doi.org/10.1007/s11224-017-0998-8

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  • DOI: https://doi.org/10.1007/s11224-017-0998-8

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