Drug Design: Biologics and Molecular Dynamics
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The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge is focused on identifying small molecule inhibitors of protein targets…
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Absolute binding free energy (ABFE) calculations can be used to compare and rank the binding affinities of structurally unrelated compounds against a desired protein target, and thus can play a pivotal role in early-phase drug discovery…
Accurate and efficient absolute binding free energy calculations enabled by Lambda dependent restraints and optimized Lambda scheduling
Accurate, _in silico_ predictions of how strongly small molecule ligands bind to proteins, like those afforded by relative and absolute binding free energy (RBFE and ABFE) calculations, have found widespread use in the drug discovery process…