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Molecular 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: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:scopusModeling large macromolecular structures using promolecular densities
ArticleAbstract: A procedure to easily construct fitted density functions is presented. This methodology, based on thPalabras claves:Autores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusThree-dimensional quantitative structure - Activity relationships from tuned molecular quantum similarity measures: Pbkp_rediction of the corticosteroid-binding globulin binding affinity for a steroid family
ArticleAbstract: Pbkp_redictive models based on tuned molecular quantum similarity measures and their application toPalabras claves:Autores:Amat L., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus