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scopus(8)
Facet diagrams for quantum similarity data
ArticleAbstract: The objective of this work is to demonstrate that an appropriate treatment of quantum similarity matPalabras claves:Atomic Shell Approximation (ASA) density functions, Carbó index, Classical scaling, Cramer steroids, Facet theory, Quantitative structure-activity relationships (QSAR), Quantum Similarity, ToxicityAutores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusStructure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity
ArticleAbstract: The establishment of quantitative structure-activity relationship (QSAR) models for the toxicity ofPalabras claves:Atomic Shell Approximation (ASA) density functions, Carcinogenic activity, Molecular quantum similarity measures (MQSM), Percutaneous absorption, Polycyclic aromatic hydrocarbons (PAHs), Quantitative structure-activity relationships (QSAR)Autores:Gallegos A., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusMolecular quantum similarity measures as descriptors for quantum QSAR
ArticleAbstract: Molecular quantum similarity establishes quantitative similarity measures between molecular structurPalabras claves:Density functions, Electron-electron interaction energy, Molecular quantum similarity, QSARAutores:Gironés X., Ramón Carbö-D̈orca, Robert D.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:scopusQuantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study
ArticleAbstract: Controlled modifications in certain protein amino acid residues can lead to changes in their functioPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusQuantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
ArticleAbstract: Descriptors derived from molecular quantum similarity (MQS) theory were used to construct three-dimePalabras claves:Autores:Amat L., Ramón Carbö-D̈orca, Robert D.Fuentes: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:scopusUse of electron electron-repulsion energy as a molecular descriptor in QSAR and QSPR studies
ArticleAbstract: Electron-electron repulsion energy (<V(ee)>) is presented as a new molecular descriptor to be employPalabras claves:Electron-electron repulsion energy, molecular descriptor, Molecular quantum similarity measures, QSAR, QSPRAutores:Amat L., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus