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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:scopusToward a global maximization of the molecular similarity function: Superposition of two molecules
ArticleAbstract: A quantum similarity measure between two molecules is normally identified with the maximum value ofPalabras claves:Atomic shell approximation (ASA), Global maximization, Molecular alignments, Molecular quantum similarity measures (MQSM)Autores:Amat L., Constans P., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
ArticleAbstract: The elementary Jacobi rotations technique is proposed as a useful tool to obtain fitted electronic dPalabras claves:Atomic shell approximation, Carbó index, Elementary Jacobi rotations, Promolecular densities, Quadratic error integral function, Quantum similarity measuresAutores:Amat L., 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