R-Group Deconvolution Examples

Example 1

The input molecules are:

image6 image7
image8 image9
image10 image11

The detected scaffold is:

image13

The R-Group deconvolution is:

Highlighted Scaffold R-Groups
image26 image27
image28 image29
image30 image31
image32 image33
image34 image35
image36 image37

Example 2

The input molecules are:

image42 image43
image44 image45

The detected scaffold is:

image47

The R-Group deconvolution is:

Highlighted Scaffold R-Groups
image56 image57
image58 image59
image60 image61
image62 image63

Example 3

This example was run with -na option, and so the scaffolds are not aromatized.

The input molecules are:

image66
image67

All possible scaffolds are:

image74 image75
image76 image77
image78 image79

The selected scaffold is:

image81

The R-Group deconvolution is:

Highlighted Scaffold R-Groups
image86 image87
image88 image89

Example 4

The input molecules are:

image92 image93

Aromatic scaffold

The detected scaffold is:

image95

The molecules are identical (up to aromatization), so the R-Group deconvolution is trivial.

Non-aromatic scaffold

With -na option, the following scaffolds were found:

image98 image99

The first one was selected for R-Group deconvolution:

image101

The R-Group deconvolution is:

Highlighted Scaffold R-Groups
image106 image107
image108 image109