R-group Analysis (RGA) in Flare is based on the RDKit Decomposition method. RGA can be used to rapidly analyze the substitution pattern of a chemical series to identify all R-group variations around a common core. This enables you to assess their influence on key compound properties, and to identify gaps in your chemical exploration.
- Easily select the desired core to explore from the 3D window
- View the results as a table reporting the R-group variations for each compound together with key properties
- Choose the properties to show in the RGA table
- Transfer the results back to Flare for further analysis
RGA Boxplots
Use RGA Boxplots to investigate the influence on key compound properties such as biological activity or lipophilicity of changing the R-groups at a certain attachment point.
RGA Heatmaps
A highly effective visual tool to analyze the effect of changing substituents at two different R-group positions on key compound properties.
RGA Heatmaps are also useful to quickly identify gaps in the chemical exploration for your compound series, by finding the combinations of most promising substituents you haven’t tried yet.
References and acknowledgements
https://www.rdkit.org/docs/source/rdkit.Chem.rdRGroupDecomposition.html