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Table 4 Cross-contamination between the seven cluster types

From: Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Cluster (linker type)a

Total number of rings in cluster

Number of rings of given linker type:

Type 0

Type 1

Type 2

Type 3

Type 4

Type 5

Type 6

Other

0

12

91.7%

–

–

–

–

8.3%

–

–

1

12

–

83.3%

–

–

8.3%

–

–

8.3%

2

10

20.0%

10.0%

20.0%

–

–

–

–

50.0%

3

4

25.0%

–

–

75.0%

–

–

–

–

4

17

–

35.3%

–

–

47.1%

–

–

17.6%

5

8

–

–

–

–

–

100.0%

–

–

6

9

–

–

–

–

–

–

88.9%

11.1%

  1. Cluster types are defined in Fig. 7. For each cluster, the total number of different ring members as well as the number of rings of a certain cluster type are indicated. For example, of the 12 ring type members in cluster 0, eleven of these rings (91.7%) are of type 0; one ring (8.3%) is of type 5 and therefore misclassified. Ring types 0, 1, 3, 5 and 6 are best separated from the other types, while ring clusters 2 and 4 are merely a mixture of different other types
  2. aSee Fig. 7 for ring definitions