This workflow demonstrates a matched molecular pairs (MMP) analysis and the respective preprocessing of the molecules. The data has been retrieved from ChEMBL. Preprocesssing comprises de-salting the SMILES, striping out explicitly defined stereocentres and double bond geometries, canonicalizing the SMILES, and filtering the duplicates. Fragmentation is followed by grouping upon SMILES to obtain a list of matched molecular pairs and the according change in the logP value.
Requires nodes from the RDKit and Vernalis community extensions.
Workflow
Matched Molecular Pairs
External resources
Used extensions & nodes
Created with KNIME Analytics Platform version 4.3.2
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
Legal
By using or downloading the workflow, you agree to our terms and conditions.