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A formal comparison between molecular quantum similarity measures and indices
ReviewAbstract: In this paper two methods are described to establish a formal comparison between different molecularPalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopusAnalyzing the triple density molecular quantum similarity measures with the INDSCAL model
ArticleAbstract: This work proposes a statistical interpretation of the Triple Density quantum similarity measures, aPalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopusFast calculation of quantum chemical molecular descriptors from the Electronegativity Equalization Method
Conference ObjectAbstract: The electronegativity equalization method (EEM) was tested for the calculation of molecular electrosPalabras claves:Autores:Bultinck P., Langenaeker W., Ramón Carbö-D̈orca, Tollenaere J.P.Fuentes:scopusIdentification of Active Molecular Sites Using Quantum-Self-Similarity Measures
ArticleAbstract: A novel approach to construct theoretical QSAR models is proposed. This technique, based on the systPalabras claves:Autores:Amat L., Besalu E., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusThree-dimensional quantitative structure - Activity relationships from tuned molecular quantum similarity measures: Prediction of the corticosteroid-binding globulin binding affinity for a steroid family
ArticleAbstract: Predictive models based on tuned molecular quantum similarity measures and their application to obtaPalabras claves:Autores:Amat L., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusMolecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation
ArticleAbstract: Fitted electron density functions constitute an important step in quantum similarity studies. This fPalabras claves:Autores:Amat L., 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 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:scopusMolecular quantum similarity-based QSARs for binding affinities of several steroid sets
ArticleAbstract: The application of Molecular Quantum Similarity Measures (MQSM) to correlate biological activities fPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusUsing molecular quantum similarity measures under stochastic transformation to describe physical properties of molecular systems
ArticleAbstract: The application of molecular quantum similarity measures (MQSM) to correlate physicochemical propertPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopus