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. Preprocessing comprises de-salting the SMILES, stripping explicitly defined stereocenters and double bond geometries, canonicalizing the SMILES, and filtering the duplicates. Fragmentation is followed by grouping on 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 a matched molecular pairs (MMP) analysis and the respective preprocessing of the molecules. The data has been retrieved from ChEMBL. Preprocessing comprises de-salting the SMILES, stripping explicitly defined stereocenters and double bond geometries, canonicalizing the SMILES, and filtering the duplicates. Fragmentation is followed by grouping on 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.