Documentos de Gallegos A. | REDI

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Mostrando 5 resultados de: 5

Filtros aplicados

Área de conocimiento: "Relación cuantitativa estructura-actividad"

Subtipo de publicación

Publisher

International Journal of Pharmaceutics(1)

Journal of Chemical Information and Computer Sciences(1)

Journal of Computational Chemistry(1)

Journal of Computer-Aided Molecular Design(1)

Área temáticas

Química analítica(5)

Farmacología y terapéutica(2)

Enfermedades(1)

Funcionamiento de bibliotecas y archivos(1)

Ingeniería química(1)

Área de conocimiento

Ciencias de la computación(1)

Farmacología(1)

Química teórica(1)

Toxicología(1)

Año de Publicación

Origen

Palabras Claves

Atomic Shell Approximation (ASA) density functions(1)

Carcinogenic activity(1)

Descriptor and molecular spaces(1)

Fundamental QQSPR equation(1)

Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution

Abstract: Classical quantitative structure-properties relationship (QSPR) statistical techniques unavoidably p

Palabras claves:

Descriptor and molecular spaces, Fundamental QQSPR equation, Gram matrices, QSPR dimensionality paradox (QSPR DP), Quantum similarity matrices

Gallegos A., Ramón Carbö-D̈orca, Sánchez A.

Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR

Abstract: In this work, is studied the application, within a quantum similarity framework, of the recently des

Palabras claves:

Gallegos A., Gironés X., Ramón Carbö-D̈orca

Similarity approach to QSAR: Application to antimycobacterial benzoxazines

Abstract: The antimycobacterial activity in six series of substituted 3-phenyl-2H-benzoxazine-2,4(3H)-dithione

Palabras claves:

Benzoxazine, Mycobacterium, Quantum molecular similarity, Theoretical QSAR models, Tuberculostatics

Gallegos A., Ponec R., Ramón Carbö-D̈orca, Waisser K.

Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity

Abstract: The establishment of quantitative structure-activity relationship (QSAR) models for the toxicity of

Palabras claves:

Atomic Shell Approximation (ASA) density functions, Carcinogenic activity, Molecular quantum similarity measures (MQSM), Percutaneous absorption, Polycyclic aromatic hydrocarbons (PAHs), Quantitative structure-activity relationships (QSAR)

Gallegos A., Gironés X., Ramón Carbö-D̈orca, Robert D.

Topological quantum similarity indices and their use in QSAR: Application to several families of antimalarial compounds

Abstract: New 3D molecular topological indices are described. From the underlying theoretical foundation, it i

Palabras claves:

Besalu E., Gallegos A., Ramón Carbö-D̈orca