Documentos de Gironés X. | REDI

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Área temáticas: "Química orgánica"

Subtipo de publicación

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Journal of Chemical Information and Computer Sciences(5)

Journal of Computer-Aided Molecular Design(3)

Área temáticas

Química analítica(3)

Química física(3)

Farmacología y terapéutica(2)

Derecho laboral, social, educativo y cultural(1)

Física aplicada(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(3)

Química teórica(2)

Descubrimiento de fármacos(1)

Farmacología(1)

Año de Publicación

Origen

Palabras Claves

1,2,4-trioxanes(1)

Atomic Shell Approximation (ASA) density functions(1)

Carcinogenic activity(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

Molecular quantum similarity-based QSARs for binding affinities of several steroid sets

Abstract: The application of Molecular Quantum Similarity Measures (MQSM) to correlate biological activities f

Palabras claves:

Gironés X., Ramón Carbö-D̈orca

Modeling large macromolecular structures using promolecular densities

Abstract: A procedure to easily construct fitted density functions is presented. This methodology, based on th

Palabras claves:

Amat L., Gironés X., Ramón Carbö-D̈orca

Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures

Abstract: A new approach allowing the theoretical modeling of the electronic substituent effect is proposed. T

Palabras claves:

Gironés X., Ponec R., Ramón Carbö-D̈orca

Molecular basis of linear free energy relationships. The nature of inductive effect in aliphatic series

Abstract: The nature of inductive substituent effect on the acidity of aliphatic carboxylic acids was analyzed

Palabras claves:

Gironés X., Ponec R., Ramón Carbö-D̈orca

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.

Using molecular quantum similarity measures under stochastic transformation to describe physical properties of molecular systems

Abstract: The application of molecular quantum similarity measures (MQSM) to correlate physicochemical propert

Palabras claves:

Gironés X., Ramón Carbö-D̈orca

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.