Computational chemistry news from Cresset March 2019


Cresset's science and product management team discuss patent structure-activity relationships, regression models, discovery of novel LPxC inhibitors and turning biology into novel therapeutics.

Rapid interpretation of patent SAR using Forge™

Tim Cheeseright explains how Forge can be used to rapidly convert patent data into actionable insights of SAR with minimal human intervention and time.

Building regression models in Forge™

New Machine Learning methods in Forge significantly expand the range of available QSAR model building options, giving you more opportunities to build a predictive model useful in project work. Our latest web clip demonstrates how to generate a QSAR regression model.

View this and other video clips.

Application of Spark™ to the discovery of novel LpxC inhibitors

Novartis Institutes for Biomedical Research recently published the paper ‘Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline’. Suneel Kumar highlights how, in this paper, a traditional scaffold hopping experiment using Spark led to the identification of novel oxazolidinone and isoxazoline LpxC inhibitors active on Gram negative bacteria.

How do I turn my biology insight into a novel therapeutic?

Caroline Low looks at some of the ways that in silico technology can be used to translate your ideas into chemical tools. Optimizing the drug-like properties of these early hit compounds will put you on the road to defining a lead series and onwards to nominating a drug candidate for clinical studies.

Did you know ….

  • Flare
    • You can download multiple proteins from the RCSB at the same time
    • There is an Atom Pick panel so you can perform advanced atom pick operations
  • FlareForgeSpark
    • When working with large datasets you can tag interesting molecules to keep track of them

Upcoming events

  • April
    • 31 March-April 4, 257th ACS National Meeting, Orlando, FL, USA
    • 4, UK QSAR Spring Meeting, Cambridge, UK
    • 4-5, Protein-Protein Interactions, Leeds, UK
    • 5, Applied Pharmaceutical Chemistry, Cambridge, MA, USA
    • 9-11, Drug Discovery Chemistry, San Diego, CA, USA
    • 10, SCI-RSC Workshop on Computational Tools for Drug Discovery, Birmingham, UK
    • 10, Innovative Software for Molecular Discovery and Design, Bangalore, India
    • 12, Big Ideas for Big Data in Drug Discovery, London, UK
  • June
    • 20-21, Cresset User Group Meeting, Cambridge, UK
      • Scientific program, including speakers from:
        • Institut Pasteur, South Korea
        • University of South Australia, Australia
        • AbbVie Inc., USA
        • Keio University, Japan
        • University College Dublin, Ireland
        • Cancer Research UK – Manchester Institute, UK
    • Which workshop will you attend?

See these events and more.

To read more information, click here.

Computational solutions for drug discovery