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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
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Journal of Cheminformatics

ISSN: 1758-2946

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