August 2021 newsletter

The search for a better charge model 

Protein-ligand binding affinity is one of the most useful metrics for predicting drug activity. We present one of the most promising approaches to predicting non-covalent interactions, compare it to Cresset's existing methodology, and discuss what this means for the future of Cresset software development.

What's new for structure- and ligand-based drug designin Flare™ V5 

Explore some of the new features and enhancements in the Flare V5 ligand and structure-based design platform that enable research chemists to discover new small molecules more efficiently and effectively.

Enhance your discovery project performance byintegrating Flare with external systems using the
Python™ API 

The Python API in Flare is most powerful to drug discovery teams when used to connect to external systems, such as Torx™, either to push out results or pull in external data for processing with Flare's extensive scientific methods.

How do you engage with customers who wish tocollaborate on a discovery project? 

Martin Slater, Director of Consulting Services, walks through the processes that he and his team of CADD scientists follow when working with pharmaceutical, agrochemical and flavor and fragrance organizations to deliver on their corporate objectives.

Review of Scientific Computing World 'Streamlining drug discovery' article

The article explores the growing trends of computer-aided drug discovery and outsourcing in the pharmaceutical industry. It features Cresset's comprehensive molecule design platform, Flare, and highlights the work that the Cresset Discovery Services team does to support organizations to deliver on their discovery projects.

Upcoming webinars • September and October

• 14^th and 15^th September: Building predictive QSAR models with Flare to prioritize the best molecules
• 12^th October: Seamless assay scheduling and management with Torx Test™
• 19^th October (hosted by BAGIM): Energetics of a protein disorder-order transition in small molecule binding; Free Energy Perturbation to prioritize the best molecules in early drug discovery
• 20^th and 21^st October: Streamlining collaboration and information delivery of outsourced discovery projects