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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: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 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: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: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:scopusTopological quantum similarity indices and their use in QSAR: Application to several families of antimalarial compounds
ArticleAbstract: New 3D molecular topological indices are described. From the underlying theoretical foundation, it iPalabras claves:Autores:Besalu E., Gallegos A., Ramón Carbö-D̈orcaFuentes:scopus