Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds

We constructed a predictive model of the total deactivation rate constant (kt) of singlet oxygen by heterocyclic compounds that are widespread in biological systems and participate in highly relevant biologic functions related with photochemical processes, by means of quantitative structure-property...

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Detalles Bibliográficos
Autores principales:	Mercader, A.G., Duchowicz, P.R., Fernández, F.M., Castro, E.A., Cabrerizo, F.M., Thomas, A.H.
Formato:	JOUR
Materias:	Enhanced replacement method Genetic algorithm Heterocycles QSPR Singlet oxygen Biologic functions Deactivation rate Descriptors Experimental studies Heterocyclic compound Molecular descriptors Optimal linear model Optimal number Photochemical process Predictive modeling Predictive models QSPR model Quantitative structure property relationships Quantum mechanical Research groups Biological systems Molecular biology Oxygen Sulfur compounds Rate constants folic acid heterocyclic compound histamine indole derivative oxazole derivative pterin derivative pyridinium derivative pyrrole derivative quinoline derivative singlet oxygen article genetic algorithm mathematical model molecular interaction molecular model molecule photochemistry prediction priority journal quantitative structure property relation quantum mechanics Heterocyclic Compounds Models, Chemical Quantitative Structure-Activity Relationship Singlet Oxygen
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10933263_v28_n1_p12_Mercader
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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