R-Group Analysis is a common function in chemistry. Typically, it involves R-group decomposition, followed by the visual analysis of the obtained R-groups. Grok's chemically-aware Trellis Plot is a natural fit for such an analysis.
R-group decomposition is a special kind of substructure search that aims at finding a central structure (scaffold), and identify its ligands at certain attachment positions. The query molecule consists of the scaffold and ligand attachment points represented by R-groups.
Chem | R-Group Analysis... guides users through the steps of specifying the
common core (scaffold) for the specified molecular column, executing R-group decomposition, and
visually analyzing the results in the Trellis Plot.
There are two ways to specify a scaffold:
- Draw it manually in the sketcher
- Click on 'MCS' to automatically identify Most Common Substructure
Related functions:
- #{x.ChemFindMCS}
- #{x.ChemMurckoScaffolds}
- #{x.ChemGetRGroups}
See also:
- Cheminformatics
- Murcko Scaffolds
- JS API: R-Group