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Table 2 Group labeling for 31 globulin binding steroids.

From: Combining spatial and chemical information for clustering pharmacophores

ID

CGB Grouping

R_GA

R_Ward

3D Clustering

1

1

1

1

1

2

2

2

2

2

3

2

2

2

2

4

2

1

1

1

5

2

2

2

2

6

1

1

1

1

7

1

1

1

1

8

1

1

1

1

9

2

2

2

2

10

1

1

1

1

11

1

1

1

1

12

2

2

2

2

13

2

2

2

2

14

2

2

2

2

15

2

2

2

2

16

2

2

2

2

17

2

2

2

2

18

2

2

2

2

19

1

1

1

1

20

1

1

1

1

21

1

2

2

3

22

1

1

1

1

23

1

1

1

1

24

1

1

1

1

25

1

1

1

1

26

2

2

2

3

27

1

1

1

1

28

1

1

1

1

29

1

1

1

1

30

1

1

1

1

31

2

1

1

1

  1. The labels for the 31 globulin binding steroids are based on CBG (binding affinity), Group Average (R_GA), Ward (R_Ward) (Rodriguez [16]) and the combined 3D distance and chemical distance method proposed in this study (3D Clustering).
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BMC Bioinformatics

ISSN: 1471-2105

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