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Matched Molecular Pairs

Cheminformatics Matched Molecular Pairs Life Sciences
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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.

External resources

  • Hussain and Rea 2010 publication

Used extensions & nodes

Created with KNIME Analytics Platform version 4.3.2
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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.2

    KNIME profile image
    knime
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    RDKit KNIME integration Trusted extension

    NIBR

    Version 4.2.0

    manuelschwarze
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    Vernalis KNIME Nodes Trusted extension

    Vernalis Research Ltd, Cambridge, UK

    Version 1.30.1

    vernalis
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