Documentos de Fernandez F.M. | REDI

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Mostrando 7 resultados de: 7

Filtros aplicados

Área temáticas: "Química orgánica"

Subtipo de publicación

Publisher

Journal of Molecular Graphics and Modelling(2)

Chemometrics and Intelligent Laboratory Systems(1)

Journal of Chemical Information and Modeling(1)

Journal of Fluorine Chemistry(1)

Área temáticas

Química analítica(3)

Química física(3)

Farmacología y terapéutica(1)

Fisiología humana(1)

Física aplicada(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(6)

Aprendizaje automático(1)

Cinética química(1)

Farmacología(1)

Año de Publicación

Origen

Palabras Claves

Replacement method(2)

1,2,5-Thiadiazolidin-3-one 1,1-dioxide(1)

1,2,5-thiadiazole derivatives(1)

A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases

Abstract: Selective inhibitors of target serine proteinases have a potential therapeutic role for the treatmen

Palabras claves:

1,2,5-Thiadiazolidin-3-one 1,1-dioxide, Flexible descriptors, molecular dynamics, QSAR Theory, serine proteases

Caram J.A., Castro E.A., Fernandez F.M., García J., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.

About orthogonal descriptors in QSPR/QSAR theories

Abstract: By means of linear algebra we develop several useful mathematical expressions for multivariate linea

Palabras claves:

Castro E.A., Fernandez F.M., Pablo R. Duchowicz

New hybrid genetic based support vector regression as QSAR approach for analyzing flavonoids-GABA(A) complexes

Abstract: Several studies were conducted in past years which used the evolutionary process of Genetic Algorith

Palabras claves:

Castro E.A., Fernandez F.M., Goodarzi M., Pablo R. Duchowicz, Wu C.H.

QSPR analysis of fluorophilicity for organic compounds

Abstract: We constructed a QSPR model from 116 organic compounds for the pbkp_rediction of fluorophilicity. Th

Palabras claves:

Fluorophilicity, Molecular descriptors, QSPR Theory, Replacement method

Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Sanservino M.A.

QSPR modeling of heats of combustion for carboxylic acids

Abstract: In the present study, the pbkp_redictions for heats of combustion achieved with a modified Kharash m

Palabras claves:

Carboxylic acid, Heat of combustion, Multivariable regression analysis, QSPR Theory

Andrada M.F., Castro E.A., Fernandez F.M., Martinez J.C.G., Pablo R. Duchowicz

Quantitative structure-spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds

Abstract: We show that the Quantitative Structure-Property Relationships (QSPR) Theory is a valuable tool for

Palabras claves:

1,2,5-thiadiazole derivatives, Molecular structure, QSPR, Replacement method, spectroscopy

Caram J.A., Castro E.A., Fernandez F.M., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.

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

Abstract: We constructed a pbkp_redictive model of the total deactivation rate constant (kt) of singlet oxygen

Palabras claves:

Enhanced replacement method, Genetic Algorithm, heterocycles, QSPR, singlet oxygen

Cabrerizo F.M., Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Thomas A.H.