Documentos de Gironés X. | REDI

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Publisher: "Journal of Computer-Aided Molecular Design"

Subtipo de publicación

Área temáticas

Química orgánica(3)

Química analítica(2)

Química física(2)

Farmacología y terapéutica(1)

Métodos informáticos especiales(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(2)

Descubrimiento de fármacos(1)

Farmacología(1)

Mecánica cuántica(1)

Toxicología(1)

Año de Publicación

Origen

Palabras Claves

Atomic Shell Approximation (ASA) density functions(2)

Quantitative structure-activity relationships (QSAR)(2)

Quantum Similarity(2)

1,2,4-trioxanes(1)

Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study

Abstract: In this work, the antimalarial activity of two series of 20 and 7 synthetic 1,2,4-trioxanes and a se

Palabras claves:

1,2,4-trioxanes, Artemisinin, MALARIA, MQSM, Peroxy ketals, Plasmodium falciparum, QSAR, Quantum Similarity

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

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.

Use of electron electron-repulsion energy as a molecular descriptor in QSAR and QSPR studies

Abstract: Electron-electron repulsion energy (<V(ee)>) is presented as a new molecular descriptor to be employ

Palabras claves:

Electron-electron repulsion energy, molecular descriptor, Molecular quantum similarity measures, QSAR, QSPR

Amat L., 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.