This node generates the 32 scaffold keys described by Peter Ertl (" Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys ", Peter Ertl, J. Chem. Inf. Model. 2014, 54 , 1617-1622 and " Identification of Bioisosteric Scaffolds using Scaffold Keys ", Peter Ertl, ChemRxiv , 2021)
The molecules are converted to Murcko-Beamis scaffolds, and descriptors are calculated. The algorithm is implemented using RDKit.
The column properties for the keys show:
- The key index
- A description of the key
We thank Peter Ertl for helpful comments with this node
This node was developed by Vernalis Research (Cambridge, UK) . For feedback and more information, please contact knime@vernalis.com