Icon

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.

This workflow demonstrates how to do matched molecular pairs (MMP) analysis and the respective preprocessingof the molecules. fragmentationfind MMPs File Reader MMP MoleculeFragment (RDKit) Fragments to MMPs Moleculepreprocessing GroupBy This workflow demonstrates how to do matched molecular pairs (MMP) analysis and the respective preprocessingof the molecules. fragmentationfind MMPs File Reader MMP MoleculeFragment (RDKit) Fragments to MMPs Moleculepreprocessing GroupBy

Nodes

Extensions

Links