Five Years of the KNIME Vernalis Cheminformatics Community Contribution

Author(s): Stephen D. Roughley*

Journal Name: Current Medicinal Chemistry

Volume 27 , Issue 38 , 2020


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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.

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

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Article Details

VOLUME: 27
ISSUE: 38
Year: 2020
Page: [6495 - 6522]
Pages: 28
DOI: 10.2174/0929867325666180904113616

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