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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.