Ertl Scaffold Keys

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 [e-mail]

Input ports

1. Type: Table
   Molecules
   An input table, containing molecules in RDKit, SDF, MOL or SMILES formats

Output ports

1. Type: Table
   Scaffold Keys
   The molecules with the selected scaffold keys appended. The Murcko-Beamis scaffold is also appended if appropriate.