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Table 2 Clusterization of the 816 COX-2 inhibitors in preclinical development or in a higher phase, and of the subset of those matching the MDL substructure reported in Fig. 2. Clusters were obtained for each representation type, distinguishing the number of those containing only molecules with exactly 3 or more than 3 rings

From: “Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool

  All Matching the MDL substructure With only 3 rings With more than 3 rings
N. of molecules 816 224 142 82
Representation type N. of clusters
1a 277 35 1 34
1b 366 59 11 48
1c 412 78 27 51
1d 434 84 31 53