Documentos de Castro E.A. | REDI

Regresar

Mostrando 5 resultados de: 5

Filtros aplicados

Objetivos de Desarrollo Sostenible: "ODS 9: Industria, innovación e infraestructura"

Subtipo de publicación

Publisher

Journal of Molecular Graphics and Modelling(2)

Chemometrics Applications and Research: QSAR in Medicinal Chemistry(1)

Chemometrics and Intelligent Laboratory Systems(1)

Combinatorial Chemistry and High Throughput Screening(1)

Área temáticas

Química analítica(3)

Química orgánica(2)

Aceites, grasas, ceras y gases industriales(1)

Fisiología humana(1)

Física aplicada(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(4)

Biología molecular(1)

Cinética química(1)

Farmacología(1)

Objetivos de Desarrollo Sostenible

ODS 3: Salud y bienestar(5)

ODS 12: Producción y consumo responsables(3)

ODS 6: Agua limpia y saneamiento(1)

ODS 8: Trabajo decente y crecimiento económico(1)

Año de Publicación

Origen

Palabras Claves

Replacement method(3)

Enhanced replacement method(1)

Flexible descriptors(1)

Considering the molecular conformational flexibility in QSAR studies

Abstract: Conformational flexibility is a crucial aspect to be considered from the molecular structure for obt

Palabras claves:

ALGORITHMS, Molecules, QSAR, Replacement method, Stepwise inclusion technique

Castro E.A., García J., Pablo R. Duchowicz

QSAR analysis for quinoxaline-2-carboxylate 1,4-di-N-oxides as anti-mycobacterial agents

Abstract: In a continuing effort of our research group to identify new active compounds against Mycobacterium

Palabras claves:

Multivariable Linear Regression, QSAR, Quinoxaline oxides, Replacement method, Tuberculosis

Castro E.A., Monge A., Pablo R. Duchowicz, Vicente E.

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

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

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.

Prediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR

Abstract: We provide QSAR models for the growth inhibition of the ciliated protozoan Tetrahymena pyriformis by

Palabras claves:

Flexible descriptors, IGC 50, Phenol derivatives, QSAR studies, Replacement method, Tetrahymena pyriformis

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

Partial order theory applied to QSPR-QSAR studies

Abstract: There exists a great amount of information on ranking methods provided in the literature, a new appe

Palabras claves:

Genetic Algorithms, Hasse diagram technique, Molecular descriptors, Partial order ranking, QSPR-QSAR Theory

Castro E.A., Pablo R. Duchowicz