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Table 3 Summary of the scaffold composition and unicity analysis

From: Mining collections of compounds with Screening Assistant 2

  

Scaffolds

Frameworks

 

Unicity (CU)

Proportion

Unicity (SU)

Proportion

Unicity (FU)

Min

0%

6.3%

0%

2.2%

0%

Max

100%

84.2%

87.9%

57.8%

49%

Average

24.9%

24.7%

13.3%

11.6%

5.9%

> 10%

37

69

27

26

13

> 20%

33

37

17

11

8

> 50%

15

4

4

1

0

  1. Unicity is defined as the proportion of molecules (or scaffolds / frameworks) that are exclusive to a given provider, i.e. that cannot be found in any other provider. The proportion of scaffolds / frameworks are expressed as the number of molecules divided by the number of scaffolds / frameworks associated with a given provider. The minimum, maximum and average values through all vendors are given in this table. The number of vendors having one of these indices up to a given threshold is given in the second part of the table.