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Our scientists are influential world figures in fragment and structure-based drug discovery, speaking regularly at major conferences and with many widely cited publications, some of which are listed below.

Fragment-Based Discovery of Novel non-Hydroxamate LpxC Inhibitors with Antibacterial Activity
Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor
Five Years of the KNIME Vernalis Cheminformatics Community Contribution
Rapid Optimisation of Fragments and Hits to Lead Compounds from Screening of Crude Reaction Mixtures
The structure guided discovery of a selective Mcl-1 inhibitor with cellular activity
Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1
S55746 is a Novel Orally Active BCL-2 Selective and Potent Inhibitor That Impairs Haematological Tumour Growth
Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (Chk1)

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Vernalis uses a range of commercial and open source software.  We also contribute open source software to the wider community.  In addition to our KNIME community contribution, our developers have also made contributions to a number of open source projects including the RDKit, OpenBabel and BioJava.

We have been KNIME Trusted Community contributors since June 2013.  The ‘trusted’ status provides guarantees about testing, maintenance and backwards compatibility to ensure our nodes are suitable for use in a production environment.  A more detailed description of our nodes can be found at the Vernalis Community Contribution Homepage, and also via Node Pit.  We have recently published a historical overview of the development of the contribution to December 2017 (Roughley, Curr. Med. Chem. 2019).

Broadly speaking, the nodes fall into three categories:

  • General utility nodes – nodes of use to the wider KNIME community, beyond the cheminformatics arena. The nodes include many flow control nodes (switches, loop start/ end nodes), fingerprint manipulation nodes, and a variety of testing and benchmarking nodes.
  • Data access nodes – our original node was the PDB Connector, developed with Enspiral Discovery, which allows advanced query of the RCSB PDB. We have since added a variety of other nodes to query or download data from public sources.  We also provide a variety of nodes for loading text-based files into KNIME, in both plain text, XML and chemical formats.
  • Cheminformatics and structural informatics nodes – nodes which allow extracting or processing data from PDB files, sequence data, and SMILES data (via the ‘Speedy SMILES’ nodes, which are designed for fast pre-processing of large SMILES-based datasets without internal or explicit conversion to a chemical toolkit format). We also provide nodes to perform matched molecular pair analysis (MMPA), and to calculate a range of molecular properties. Many of our nodes use the RDKit toolkit.
Example of KNIME workflow at Vernalis

Some of our nodes have been subsequently donated to KNIME and incorporated into the KNIME core product.