Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems

This communication deals with the scientific problem of evaluating the similarity between two chemical systems, each described by a finite discrete set of elements/members, which are in turn p-dimensional vectors of chemical/biological descriptors. A variant of the Hausdorff measure, called Hausdorf...

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Detalles Bibliográficos
Autores principales: Mauri, Andrea, Ballabio, Davide, Todeschini, Roberto, Consonni, Viviana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Preliminary Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5034583/
https://www.ncbi.nlm.nih.gov/pubmed/28316647
http://dx.doi.org/10.1186/s13321-016-0159-x
Descripción
Sumario:This communication deals with the scientific problem of evaluating the similarity between two chemical systems, each described by a finite discrete set of elements/members, which are in turn p-dimensional vectors of chemical/biological descriptors. A variant of the Hausdorff measure, called Hausdorff-like similarity (Hs), is proposed aimed at taking into account information on all the elements present in the compared sets, information that is usually lost by the other measures.

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