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    Alchemical Free Energy Workflows for the Computation of Protein-Ligand Binding Affinities

    Alchemical free energy methods can be used for the efficient computation of relative binding free energies during preclinical drug discovery stages. In recent years, this has been facilitated further by the im...

    Anna M. Herz, Tahsin Kellici, Inaki Morao… in High Performance Computing for Drug Discov… (2024)