Documentos de Robert D. | REDI

Regresar

Mostrando 2 resultados de: 2

Filtros aplicados

Palabras Claves: "Atomic Shell Approximation (ASA) density functions"

Subtipo de publicación

Publisher

Journal of Computer-Aided Molecular Design(2)

Área temáticas

Métodos informáticos especiales(1)

Química analítica(1)

Química física(1)

Química orgánica(1)

Área de conocimiento

Mecánica cuántica(1)

Relación cuantitativa estructura-actividad(1)

Toxicología(1)

Año de Publicación

Origen

Palabras Claves

Quantitative structure-activity relationships (QSAR)(2)

Carbó index(1)

Carcinogenic activity(1)

Classical scaling(1)

Cramer steroids(1)

Facet diagrams for quantum similarity data

Abstract: The objective of this work is to demonstrate that an appropriate treatment of quantum similarity mat

Palabras claves:

Atomic Shell Approximation (ASA) density functions, Carbó index, Classical scaling, Cramer steroids, Facet theory, Quantitative structure-activity relationships (QSAR), Quantum Similarity, Toxicity

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

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.