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.
Mauri, A., Ballabio, D., Todeschini, R., Consonni, V. (2016). Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems. JOURNAL OF CHEMINFORMATICS, 8(1), 1-3 [10.1186/s13321-016-0159-x].
Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems
BALLABIO, DAVIDE;TODESCHINI, ROBERTO;CONSONNI, VIVIANA
2016
Abstract
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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