Matched Molecular Pairs
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.
Nodes
- Duplicate Row Filter1 ×
- File Reader1 ×
- Fragments to MMPs1 ×
- GroupBy1 ×
- MMP Molecule Fragment (RDKit)1 ×
- Show all 9 nodes