R-Group Deconvolution Examples

Example 1

The input molecules are:

The detected scaffold is:

The R-Group deconvolution is:

Highlighted Scaffold	R-Groups

Example 2

The input molecules are:

The detected scaffold is:

The R-Group deconvolution is:

Highlighted Scaffold	R-Groups

Example 3

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

The input molecules are:

All possible scaffolds are:

The selected scaffold is:

The R-Group deconvolution is:

Highlighted Scaffold	R-Groups

Example 4

The input molecules are:

Aromatic scaffold

The detected scaffold is:

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:

The first one was selected for R-Group deconvolution:

The R-Group deconvolution is:

Highlighted Scaffold	R-Groups