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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