Drug molecule similarity extraction from ChEMBL

I have my list of 50 molecules. I want to do a similarity search for those 50 molecules in Chembl and extract the similar molecules and properties. Sorry, for posting open question without specific. I’m a beginner at KNIME. If you suggest a node to do a similarity search for 50 molecules one by one in ChEMBL. It would be great.


Hi @suryanarayanan , welcome to the forum.

There is no single node that does what you’re asking, so you’ll need to create a workflow.
I’d use this example on the KNIME Example Server as a starting point: ChEMBL_Structure_Search – KNIME Hub