September 2019 newsletter

Behind the scenes of Flare's alchemical Free Energy Calculations

Last month, Giovanna Tedesco gave a sneak peek at some of the new features in the upcoming release of Flare™ V3, our structure-based design platform. Here, Max Kuhn takes a closer look at the main concepts and the underlying software of Flare’s FEP (Free Energy Perturbation) implementation.

Spark™ databases: To update or not to update?

Spark™ is provided with reagent and fragment databases that are derived from commercially available and literature compounds. Susan Henderson was curious to see how the number of reagents changes over time, so took a look at the databases we have released over the last 18 months. See also this web clip which demonstrates how to update databases for Spark, some of which are released on a monthly basis.

Hands-on software workshops

• November 12th, Rapid approach to new scaffold generation
• December 10th, Using machine learning and other methods to build predictive QSAR models
• January 14th, Exploring accessible R-groups using electrostatics and shape

Free advice for SMEs on how computational chemistry can advance your project

Through our partnership with the Medicines Discovery Catapult we are offering a limited number of computational chemistry consultancy sessions to start-ups and small to medium sized enterprises (SMEs) and academics working on drug discovery projects.

Highlights from the 20th Joint SCI/RSC Medicinal Chemistry Symposium

Martin Slater reviews this meeting, which he believes is one of the best medicinal chemistry conferences to attend. Scientific content did not disappoint so he reviews just a few highlights.

Events in October

• 8, Symposium to Celebrate 10 Years of the ChEMBL Database, UK
• 9, Innovations and Efficiency in Drug Discovery and Development, UK
• 20-23, 71st SouthEastern Regional Meeting of the American Chemical Society, US
  • We are pleased to sponsor the structure-based design session, where Rachelle Bienstock will present 'Electrostatic Complementarity, a Powerful Tool for Drug Design: Optimizing Binding and Selectivity of Protein-Ligand Complexes' on October 21 at 1:15pm
• 24, Chem-Bio Informatics Society (CBI) Annual Meeting 2019, Japan
• 29-1, AusBiotech, Australia

See all events.
 

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