Skip to main content

Table 1 Distribution of + 1 and − 1 values on each of the cages

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

Non-stereospecific cages

Grid points

1

2

3

4

5

6

7

8

9

10

11

12

Cage 1:

+

+

–

–

–

+

+

–

–

–

+

+

Cage 2:

+

+

–

–

+

–

–

+

–

–

+

+

Cage 3:

+

+

–

–

+

–

–

+

–

–

+

+

Cage 4:

+

+

+

–

–

–

–

–

+

+

–

+

Cage 5:

+

+

+

–

–

+

–

+

–

–

+

–

Cage 6:

+

+

+

–

+

–

+

–

–

–

+

–

Cage 7:

+

+

+

–

+

–

+

–

+

–

–

–

Cage 8:

+

+

+

+

–

–

–

–

+

–

+

–

Cage 9:

+

+

+

+

–

–

–

–

+

+

–

–

Cage 10:

+

+

+

+

+

–

–

+

–

–

–

–

Cage 11:

+

+

+

+

+

+

–

–

–

–

–

–

Cage 12:

+

+

+

–

–

+

–

–

–

+

–

+

Stereospecific cages

Grid points

1

2

3

4

5

6

7

8

9

10

11

12

Cage 1:

+

+

–

–

+

–

+

–

+

–

–

+

Cage 2:

+

+

+

–

–

–

–

–

+

+

+

–

Cage 3:

+

+

+

–

–

+

–

–

–

–

+

+

Cage 4:

+

+

+

–

+

–

–

–

–

+

–

+

Cage 5:

+

+

+

–

+

–

–

–

–

–

+

+

Cage 6:

+

+

+

–

+

–

–

–

+

–

+

–

Cage 7:

+

+

+

–

+

–

–

–

+

–

–

+

Cage 8:

+

+

+

–

+

+

–

–

–

–

–

+

Cage 9:

+

+

+

–

+

+

–

–

+

–

–

–

Cage 10:

+

+

+

–

+

–

–

+

–

+

–

–

Cage 11:

+

+

+

–

+

–

–

+

–

–

+

–

Cage 12:

+

+

+

–

+

–

–

+

–

–

–

+

Cage 13:

+

+

+

–

+

+

–

+

–

–

–

–

Cage 14:

+

+

+

–

+

+

–

–

–

–

+

–

Cage 15:

+

+

+

–

+

–

+

–

–

+

–

–

Cage 16:

+

+

+

–

+

+

+

–

–

–

–

–

Cage 17:

+

+

+

+

+

–

–

–

+

–

–

–

Cage 18:

+

+

+

+

+

–

–

–

–

+

–

–

  1. Grid point numbering refers to the numbering shown in Fig. 1. There are 12 cages with a center of symmetry (hence non-stereospecific cages), and 18 cages without a center of symmetry (stereospecific cages). ‘+’ represents a value of + 1, and ‘−’ represents a value of − 1