Mostrando 10 resultados de: 36
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Journal of Mathematical Chemistry(7)
Journal of Chemical Information and Computer Sciences(5)
International Journal of Quantum Chemistry(4)
Journal of Computational Chemistry(3)
Journal of Computer-Aided Molecular Design(2)
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Química física(19)
Química analítica(18)
Química orgánica(8)
Farmacología y terapéutica(7)
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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:scopusAbout the pbkp_rediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation
ArticleAbstract: The present theoretical study analyses the Quantum QSPR fundamental linear equation pbkp_redictive pPalabras claves:Fundamental QQSPR equation, Pbkp_redictions in QSPR molecular space, Pbkp_redictive algorithms in QQSPR, Quantum QSPR (QQSPR), Quantum SimilarityAutores:Ramón Carbö-D̈orcaFuentes:scopusFoundation 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 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 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 as an alternative to log P values in QSAR studies
ArticleAbstract: A new molecular descriptor of hydrophobicity based on molecular quantum similarity measures (MQSM),Palabras claves:1-octanol/water partition coefficient, Atomic shell approximation, Molecular quantum similarity measures, Promolecular densities, QSARAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes: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:scopusMolecular quantum similarity-based QSARs for binding affinities of several steroid sets
ArticleAbstract: The application of Molecular Quantum Similarity Measures (MQSM) to correlate biological activities fPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMultimolecular polyhedra and QSPR
ArticleAbstract: A multimolecular polyhedron (MP) is defined when studying molecular sets. When any molecular set isPalabras claves:Density functions, MP Origin Shifts, Multimolecular polyhedra (MP), QSAR, QSPR, QSPR operators, Quantum MP (QMP), Quantum object sets, Quantum QSPR (QQSPR), Tagged setsAutores:Ramón Carbö-D̈orcaFuentes:scopus