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Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
ArticleAbstract: This work presents a schematic description of the theoretical foundations of quantum similarity measPalabras claves:Convex conditions, Density functions, Generating rules, Inward matrix product, Matrix signature, Molecular quantum similarity measures, Quantum object sets, Quantum objects, Similarity matrices, Tagged sets, vector semispaces, σ-shellsAutores:Gironés 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: Theory and applications
ReviewAbstract:Palabras claves:Autores:Bultinck P., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusModelling toxicity using molecular quantum similarity measures
ArticleAbstract: In this work, a general procedure for the application of Molecular Quantum Similarity Measures (MQSMPalabras claves:Aquatic toxicity, PLS, QSTR, Quantum Similarity, TGSAAutores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMolecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
ArticleAbstract: A new approach allowing the theoretical modeling of the electronic substituent effect is proposed. TPalabras claves:Autores:Gironés X., Ponec R., Ramón Carbö-D̈orcaFuentes: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:scopusUsing molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships.
ArticleAbstract: In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity aPalabras claves:Autores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes: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 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:scopusQuantum similarity superposition algorithm (QSSA): A consistent scheme for molecular alignment and molecular similarity based on quantum chemistry
ArticleAbstract: The use of the molecular quantum similarity overlap measure for molecular alignment is investigated.Palabras claves:Autores:Bultinck P., Gironés X., Kuppens T., Ramón Carbö-D̈orcaFuentes:scopus