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Table 3 Scaffold analysis of various clustered datasets under study.

From: Structural diversity of biologically interesting datasets: a scaffold analysis approach

Dataset Occurrence of scaffolds (% relative to dataset size) No. of singletons (% relative to number of scaffolds) Aromatic scaffolds (% relative to number of scaffolds)
  No. % No. % No. %
Drugs 1874 50.0 1411 75.3 1588 85.0
Metabolites 296 14.3 181 61.1 140 47.3
Toxics 905 42.0 689 76.1 656 72.3
NPs 13151 21.2 6053 46.0 11776 90.0
Leads 21621 32.0 13819 64.0 21057 97.4
NCI 44324 28.0 31880 72.0 36778 83.0
ChEMBL 126843 33.4 87750 69.2 119419 94.1
  1. Frequency of occurrence for non-redundant scaffolds (relative to the dataset size) and number of aromatic ring containing scaffolds (relative to the total number of non-redundant scaffolds) have been reported.