August 2020 newsletter

Scientific validation of FEP projects in Flare™

Stuart Firth-Clark explores the scientific prerequisites for a successful FEP project in the Flare structure-based design platform. 

Best practices for alchemical free energy calculations

Mark Mackey, CSO, reviews a new live paper, Best Practices for Alchemical Free Energy Calculations, which aims to address the issues around setting up free energy calculations. 

Accelerating small molecule discovery chemistry by optimizing your Design-Make-Test-Analyze workflow

Coordinating new molecule chemistry through the DMTA cycle has never been more important or more challenging. Tim Cheeseright, CEO of Torx Software describes how Torx™ uses DMTA as a guide to manage small molecule chemistry projects to a successful outcome whatever the business model adopted. 

See our solutions in action and try them on your own project

Below are highlights of web clips demonstrating functionality of our solutions.

For medicinal chemists

• Designing new molecules in Flare™ for structure-based design
• Introduction to scaffold hopping in Spark™ to generate highly innovative ideas for your project to explore chemical space and escape IP and toxicity traps

For computational chemists

• Building regression models in Forge™ a modern ligand-based workbench providing an informative approach to molecule design and SAR analysis

See all web clips and if you'd like to try these on your project you can request a free evaluation.

Upcoming events

• 7th - 8th September: EFMC-ISMC Virtual Exhibition
• 9th September: EFMC-ISMC Virtual Poster Session