Mostrando 10 resultados de: 12
Filtros aplicados
Subtipo de publicación
Article(12)
Publisher
Journal of Chemical Information and Computer Sciences(3)
Quantitative Structure-Activity Relationships(2)
Accounts of Chemical Research(1)
International Journal of Quantum Chemistry(1)
Journal of Computational Chemistry(1)
Área temáticas
Química analítica(6)
Química física(6)
Química orgánica(5)
Farmacología y terapéutica(4)
Bioquímica(2)
Área de conocimiento
Bioquímica(3)
Ciencias de la computación(2)
Biología molecular(1)
Farmacología(1)
Química teórica(1)
Origen
scopus(12)
Application of molecular quantum similarity to QSAR
ArticleAbstract: Molecular Quantum Similarity Measures (MQSM), which allow quantitative comparison between molecularPalabras claves:Baker triazines, Carbó index, Indole derivatives, Non-branched alkanes, QSAR, QSPR, Quantum Molecular Similarity MeasuresAutores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity analysis of estrogenic activity
ArticleAbstract: The main objective of this study was to evaluate the capability of 120 aromatic chemicals to bind toPalabras claves:Autores:Amat L., Cronin M.T.D., Ramón Carbö-D̈orca, Saliner A.G., Schultz T.W.Fuentes:scopusMolecular quantum similarity and the fundamentals of QSAR
ArticleAbstract: A general overview on quantum similarity and applications to QSAR is presented. The concepts regardiPalabras claves:Autores:Amat L., Besalu E., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity measures as an alternative to log P values in QSAR studies
ArticleAbstract: A new molecular descriptor of hydrophobicity based on molecular quantum similarity measures (MQSM),Palabras claves:1-octanol/water partition coefficient, Atomic shell approximation, Molecular quantum similarity measures, Promolecular densities, QSARAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity measures tuned 3D QSAR: An antitumoral family validation study
ArticleAbstract: In this work, a new methodology to construct a tuned QSAR model is presented, which is based on a coPalabras claves:Atomic shell approximation, Camptothecin analogues, Carbó index, Classical scaling analysis, Convex sets, DNA topoisomerase-I, Molecular quantum similarity measures, Promolecular densities, Similarity matrices, Tuned 3D QSARAutores:Amat L., Besalu E., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusUse of electron electron-repulsion energy as a molecular descriptor in QSAR and QSPR studies
ArticleAbstract: Electron-electron repulsion energy (<V(ee)>) is presented as a new molecular descriptor to be employPalabras claves:Electron-electron repulsion energy, molecular descriptor, Molecular quantum similarity measures, QSAR, QSPRAutores:Amat L., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusUsing molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships.
ArticleAbstract: In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity aPalabras claves:Autores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusSimple linear QSAR models based on quantum similarity measures
ArticleAbstract: A novel QSAR approach based on quantum similarity measures was developed and tested in this paper. TPalabras claves:Autores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusQuantum mechanical origin of QSAR: Theory and applications
ArticleAbstract: In this paper, search is carried out on how to develop the formalism where quantum similarity measurPalabras 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 semispacesAutores:Amat L., Besalu E., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusQuantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
ArticleAbstract: Descriptors derived from molecular quantum similarity (MQS) theory were used to construct three-dimePalabras claves:Autores:Amat L., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus