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 turnp-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.
Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, P.zza della Scienza, 1, 20126 Milan, Italy.
Andrea
A
Mauri
Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, P.zza della Scienza, 1, 20126 Milan, Italy.
Davide
D
Ballabio
Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, P.zza della Scienza, 1, 20126 Milan, Italy.
Roberto
R
Todeschini
Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, P.zza della Scienza, 1, 20126 Milan, Italy.
Viviana
0000-0001-6252-9805
V
Consonni
Chemical mixtures; Hausdorff distance; Hausdorff-like similarity; Metabolites; QSAR