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Drug-metabolite clustering using the MACCS encoding and MOCK, a multiobjective clustering algorithm. a Dependence of cluster numbers as the weightings of the two main objectives are varied. The ‘knees’ at cluster numbers of 2, 3, 7, 25, 30 and 64 are marked. b Cluster membership and its distribution between drugs and metabolites for when 25 clusters are chosen. Data are ‘jittered’ in the Y direction to make them clearer (Color figure online)
