Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4
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DOI: 10.1021/acs.jcim.1c01229
Abstract: Accurate and rapid predictions of the binding affinity of a compound to a target are one of the ultimate goals of computer aided drug design. Alchemical approaches to free energy estimations follow the path from… read more here.
Keywords: methods applied; alchemical free; energy; free energy ... See more keywords