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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).