Mostrando 10 resultados de: 26
Filtros aplicados
Publisher
Journal of Chemical Information and Computer Sciences(8)
Journal of Computer-Aided Molecular Design(4)
Journal of Computational Chemistry(2)
Journal of Molecular Graphics and Modelling(2)
AIChE Journal(1)
Área temáticas
Química física(13)
Química analítica(9)
Química orgánica(8)
Farmacología y terapéutica(4)
Ciencias de la computación(3)
Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study
ArticleAbstract: In this work, the antimalarial activity of two series of 20 and 7 synthetic 1,2,4-trioxanes and a sePalabras claves:1,2,4-trioxanes, Artemisinin, MALARIA, MQSM, Peroxy ketals, Plasmodium falciparum, QSAR, Quantum SimilarityAutores:Gallegos A., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusA comparative study of isodensity surfaces using ab initio and ASA density functions
ArticleAbstract: In this article, we report a visual comparison between several of the available methods for construcPalabras claves:Ab initio densities, Atomic shell approximation densities, Marching cubes algorithm, Molecular quantum similarity measures, Promolecular densitiesAutores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusApplication of promolecular ASA densities to graphical representation of density functions of macromolecular systems
ArticleAbstract: In this article we report the application of the Promolecular Atomic Shell Approximation (PromoleculPalabras claves:ASA, density function, Graphical representation, Macromolecular systems, MIDCOs, Promolecular densitiesAutores:Gironés X., Mezey P., 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:scopusExtended density functions
ArticleAbstract: Density Functions play a fundamental role in the definition of Quantum Theory, due to this they arePalabras claves:Autores:Besalu E., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusFacet 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:scopusEstimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers
ArticleAbstract: A new approach is presented for the development of quantitative structure-property relations (QSPR)Palabras claves:Fuzzy-ARTMAP neural classifier, Infinite dilution activity, QSPR, Self-Organizing MapsAutores:Amat L., Arenas A., Cohen Y., Espinosa G., Ferre-Gine J., Giralt F., 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 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-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:scopus