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Review Article

Five Years of the KNIME Vernalis Cheminformatics Community Contribution

[ Vol. 27 , Issue. 38 ]


Stephen D. Roughley*   Pages 6495 - 6522 ( 28 )


Since the official release as a KNIME Community Contribution in June 2013, the Vernalis KNIME nodes have increased from a single node (the ‘PDB Connector’ node) to around 126 nodes (November 2017; Version 1.12.0); furthermore, a number of nodes have been adopted into the core KNIME product. In this review, we provide a brief timeline of the development of the current public release and an overview of the current nodes. We will focus in more detail on three particular areas: nodes accessing publicly available information via web services, nodes providing cheminformatics functionality without recourse to a cheminformatics toolkit, and nodes using one of the cheminformatics toolkits present in KNIME. We will conclude with a number of case studies demonstrating the use of KNIME at Vernalis.


KNIME Community Contribution, Cheminformatics, Matched Molecular Pairs (MMP, MMPA), Protein Data Bank (PDB), Sequences, Fingerprints, SMILES, Principal Moments of Inertia (PMI).


Department of Chemistry & Cheminformatics, Vernalis Research Ltd, Granta Park, Great Abington, Cambridge CB21 6GB

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