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Smarter and faster FEP calculations enable more cost-efficient drug research

Cambridge, UK – 4 June 2020 – Cresset, innovative provider of software for molecule discovery and design, releases version 4 of Flare, their structure-based design platform, which presents a smarter and faster way to perform Free Energy Perturbation (FEP) calculations.
 
“Drug discovery chemists, and academic researchers, use FEP to accurately predict compound activity in lead optimization projects,” said Giovanna Tedesco, Head of Products at Cresset. “Using Flare V4, each stage of the FEP calculations can run on separate GPUs, so that a single transformation of one compound into another on a medium-sized protein can be completed in less than two hours on a small cluster of 10 GPUs. This not only saves time, but also reduces cost and resource required for the synthesis of compounds by accurately prioritizing the best molecules, helping the team meet their project milestone faster.” 

“Our recently published paper, Assessment of Binding Affinity via Alchemical Free Energy Calculations J. Chem. Inf. Model. 2020, successfully demonstrates that the implementation of FEP in Flare has a very good predictive ability on standard datasets, and this release focuses on improving its calculation performance,” said Dr Mark Mackey, Chief Scientific Officer at Cresset. “This paper represents the culmination of a collaboration with Dr Julien Michel’s group at the University of Edinburgh, who are experts in free energy methods.”

 Star graph FEP networks

‘Star graph’ networks are ideal for the optimization of a single lead compound, shown in the centre of the network.

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