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

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 an...

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Published in:Structural chemistry 2017-10, Vol.28 (5), p.1525-1535
Main Author: Cook, Ronald L.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Computational chemistry
Computer Applications in Chemistry
Eigenvectors
Electronic structure
Insecticides
Latent class analysis
Localization
Malaria
Molecular structure
Mosquitoes
Organic compounds
Original Research
Physical Chemistry
Repellents
Theoretical and Computational Chemistry
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description 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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subjects Chemistry
Chemistry and Materials Science
Computational chemistry
Computer Applications in Chemistry
Eigenvectors
Electronic structure
Insecticides
Latent class analysis
Localization
Malaria
Molecular structure
Mosquitoes
Organic compounds
Original Research
Physical Chemistry
Repellents
Theoretical and Computational Chemistry
title 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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