Semblança molecular: representació n-dimensional d'un conjunt de molècules

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Show simple item record Calabuig Cabanes, Blanca Carbó-Dorca, Ramon Martínez, Antoni 1991
dc.identifier.citation Calabuig, B., Carbó-Dorca, R., i Martínez, A. (1991). Semblança molecular: representació n-dimensional d'un conjunt de molècules. Scientia gerundensis, 17, 133-153. Recuperat 23 de gener de 2012, a
dc.identifier.issn 0213-5930
dc.description.abstract Es presenta una sèrie de conceptes de semblança molecular quàtica i uns procediments associats de càlcul i representació gràfica dels resultats. Donada una sèrie de molècules es poden obtenir diversos tipus de gràfics que mostren les relacions entre elles. Com a exemple d'aplicació d'aquest procés s'estudia una família de drogues antitumorals
dc.description.abstract This work presents some concepts and computer techniques developed in our laboratory. The quantum molecular similarity can be a powerful to01 to study the relationships between molecules. The first part is an introduction to quantum molecular similarity. It shows the way to compute quantum similarity measures and plot some types of graphics. The graphics are useful to represent simultaneously a set of quantum objects and their relationships. The second part is an example showing all the practica1 aspects discussed in the theoretical section. The molecular set used in this study is a family of antitumoral agents
dc.format.mimetype application/pdf
dc.language.iso cat
dc.publisher Col·legi Universitari de Girona
dc.relation.ispartof © Scientia gerundensis, 1991, núm. 17, p. 133-153
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Química quàntica
dc.subject Semblança molecular quàntica
dc.subject Quantum chemistry
dc.subject Quantum Molecular Similarity
dc.title Semblança molecular: representació n-dimensional d'un conjunt de molècules
dc.type info:eu-repo/semantics/article

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