Title:Five Years of the KNIME Vernalis Cheminformatics Community Contribution
VOLUME: 27 ISSUE: 38
Author(s):Stephen D. Roughley*
Affiliation:Department of Chemistry & Cheminformatics, Vernalis Research Ltd, Granta Park, Great Abington, Cambridge CB21 6GB
Keywords:KNIME Community Contribution, Cheminformatics, Matched Molecular Pairs (MMP, MMPA),
Protein Data Bank (PDB), Sequences, Fingerprints, SMILES, Principal Moments of Inertia (PMI).
Abstract: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.
