Mostrando 5 resultados de: 5
Filtros aplicados
Subtipo de publicación
Article(5)
Publisher
Journal of Computer-Aided Molecular Design(2)
Journal of Computational Chemistry(1)
Journal of Molecular Graphics and Modelling(1)
Polycyclic Aromatic Compounds(1)
Área temáticas
Ciencias de la computación(2)
Química orgánica(2)
Farmacología y terapéutica(1)
Química analítica(1)
Química física(1)
Área de conocimiento
Química teórica(2)
Relación cuantitativa estructura-actividad(2)
Ciencia de materiales(1)
Descubrimiento de fármacos(1)
Farmacología(1)
Origen
scopus(5)
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: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: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: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:scopusTGSA: A Molecular Superposition Program Based on Topo-Geometrical Considerations
ArticleAbstract: In this article, a new molecular alignment procedure to provide general-purpose, fast, automatic, anPalabras claves:alignment, Computer program, Molecular superposition, TGSA, Topo-geometrical approachAutores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus