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Automated determination of optimal λ schedules for free energy calculations

Relative free energy calculations are being increasingly used in drug discovery due to the combination of improved algorithms, faster hardware and better usability. Learn an innovative method for automatically determining optimal λ schedules for a given transformation.

UK-QSAR Spring 2022 Meeting

8th Fragment-based Drug Discovery Meeting

ACS Spring 2022

Mark Mackey, Cresset CSO, will present 'Automated determination of optimal λ schedules for free energy calculations' on March 20th at 5pm via Zoom Room 6 (virtual room)

Experimental and in-silico approaches to target selection and tractability for drug discovery

Does free energy calculation change drug discovery research strategy?

At 2pm we will present 'Prioritization of drug candidate compounds by Flare™ FEP'

AI in Drug Discovery

Bioinfect 2022

Cambridge Careers Fair

Meet the team to learn more about exciting career opportunities at Cresset

Coordinate chemistry and compound testing in small molecule discovery

Hosted by our partner Torx Software, learn how to track compound synthesis and profiling seamlessly across your portfolio.