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Journal of Computational Chemistry(1)
Journal of Computer-Aided Molecular Design(1)
Polycyclic Aromatic Compounds(1)
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scopus(3)
Molecular 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