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Journal of Mathematical Chemistry(3)
Quantitative Structure-Activity Relationships(2)
International Journal of Quantum Chemistry(1)
Journal of Chemical Information and Computer Sciences(1)
Journal of Chemical Theory and Computation(1)
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scopus(9)
Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
ArticleAbstract: Soft molecular electrostatic potentials (SMEP or SEMP) have been recently defined substituting the pPalabras claves:Completely soft MEP (CoSMEP), Molecular electrostatic potential (MEP), Soft Gaussian nuclear charge distribution, Soft MEP (SMEP), Total density functionAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusApplication 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:scopusFundamental quantum QSAR (Q<sup>2</sup>SAR) equation: Extensions, nonlinear terms and generalizations within extended Hilbert-Sobolev spaces
ArticleAbstract: The quantitative structure activity relationship (QSAR) equation was analyzed from the point of thePalabras claves:Extended expectation values, Extended Hilbert spaces, Extended quantum similarity measures, Extended Sobolev spaces, Extended wave functions, Quantum QSARAutores:Besalu E., 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:scopusOn quantum molecular similarity measures (QMSM) and indices (QMSI)
ArticleAbstract: Quantum molecular similarity measures (QMSM) and the possibility to construct a discrete n-dimensionPalabras claves:Autores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusQuantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
ArticleAbstract: Quantum molecular similarity measures (QMSM) are succinctly described and justified as a tool to obtPalabras claves:Autores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusSoftened electrostatic molecular potentials
ArticleAbstract: Electrostatic molecular potentials (EMPs) are studied from two points of view. First, a softened EMPPalabras claves:Atomic shell approximation (ASA), Electrostatic molecular potential (EMP), EMP maps SEMP maps, Softened EMP (SEMP)Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusStereographic projection of density functions (DF) and the Holographic Electronic Density Theorem (HEDT)
ArticleAbstract: Mezey's holographic electronic density theorem is discussed from the point of view of stereographicPalabras claves:Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusStructure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices
ArticleAbstract: This work will try to study an application example of quantum similarity measures, in order to deterPalabras claves:Atomic shell approximation (ASA), Corticosteroid binding globulin (CBG), Molecular quantum similarity indices (MQSI), Molecular quantum similarity measures (MQSM), Multilinear regression (MLR), principal component analysis (PCA), Quantitative structure-activity relationships (QSAR), Topological matrix (TM), Topological quantum similarity indices (TQSI)Autores:Amat L., Besalu E., Lobato M., Ramón Carbö-D̈orcaFuentes:scopus