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.
Used extensions & nodes
Created with KNIME Analytics Platform version 4.3.2
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