Documentos de Gironés X. | REDI

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Mostrando 10 resultados de: 10

Filtros aplicados

Área de conocimiento: "Relación cuantitativa estructura-actividad"

Subtipo de publicación

Publisher

Journal of Chemical Information and Computer Sciences(2)

Journal of Computer-Aided Molecular Design(2)

Accounts of Chemical Research(1)

International Journal of Quantum Chemistry(1)

Journal of Molecular Structure: THEOCHEM(1)

Área temáticas

Química física(7)

Química analítica(5)

Farmacología y terapéutica(3)

Química orgánica(3)

Área de conocimiento

Química teórica(3)

Toxicología(2)

Ciencia de materiales(1)

Ciencias de la computación(1)

Año de Publicación

Origen

Palabras Claves

Density functions(3)

Molecular quantum similarity measures(2)

Quantum objects(2)

Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples

Abstract: This work presents a schematic description of the theoretical foundations of quantum similarity meas

Palabras claves:

Convex conditions, Density functions, Generating rules, Inward matrix product, Matrix signature, Molecular quantum similarity measures, Quantum object sets, Quantum objects, Similarity matrices, Tagged sets, vector semispaces, σ-shells

Gironés X., Ramón Carbö-D̈orca

Molecular quantum similarity and the fundamentals of QSAR

Abstract: A general overview on quantum similarity and applications to QSAR is presented. The concepts regardi

Palabras claves:

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

Molecular quantum similarity measures as descriptors for quantum QSAR

Abstract: Molecular quantum similarity establishes quantitative similarity measures between molecular structur

Palabras claves:

Density functions, Electron-electron interaction energy, Molecular quantum similarity, QSAR

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

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 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

Modelling toxicity using molecular quantum similarity measures

Abstract: In this work, a general procedure for the application of Molecular Quantum Similarity Measures (MQSM

Palabras claves:

Aquatic toxicity, PLS, QSTR, Quantum Similarity, TGSA

Gironés X., 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 as descriptors in quantitative structure-toxicity relationships.

Abstract: In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity a

Palabras claves:

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

Quantum mechanical origin of QSAR: Theory and applications

Abstract: In this paper, search is carried out on how to develop the formalism where quantum similarity measur

Palabras claves:

Convex sets, Definite positive operators, Density functions, Discrete molecular representations, Electrostatic molecular potentials, Generalised Carbo index, Generalised scalar products, Kinetic energy and angular momentum density functions, p-Valued problems, QSAR, QSPR, Quantum objects, Similarity matrices, Tagged ensembles, Tagged sets, vector semispaces

Amat L., Besalu E., 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.