OpenEye CUP XXIII talk: ML/MM REPEX/ATM FEP/MBAR RBFEs and You

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I had the privilege of being called on to give the final talk of this year’s OpenEye CUP XXIII to close an engaging meeting full of excitement for structure-based drug discovery. In this talk, I highlight the rapid work going on in machine learned (ML) potentials and their growing role in alchemical free energy calculations for structure-enabled drug discovery, and close with a provocative opportunity for the future of computer-aided drug discovery. [PDF]