Smarter and faster FEP calculations
Watch Mark Mackey, Cresset CSO, presentation on 'Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations' at 2020 Workshop Free Energy Methods in Drug Design, organized by the Chodera Lab.
Working with Dr Julien Michel at the University of Edinburgh UK, an expert in free energy methods, we combined and enhanced open-source tools to generate a robust, user-friendly, fully validated and accessible implementation of FEP. This enables computational chemists to predict the activities of new molecules during drug discovery, significantly reducing synthetic chemistry costs and improving the time to clinical candidate.
Mark Mackey, CSO, Cresset
I am delighted that the results from the Knowledge Transfer Partnership (KTP) / Innovate UK collaboration between my group and Cresset has been released within Flare V3. The interface designed by Cresset significantly streamlines and improves the workflow for using FEP based on open source tools developed by academic groups. This will accelerate the use of these exciting new techniques in commercial and academic laboratories worldwide.
Julien Michel, University of Edinburgh, UK
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