Evolution of Alchemical Free Energy Methods in Drug Discovery
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DOI: 10.1021/acs.jcim.0c00547
Abstract: The goal of the present manuscript is to succinctly trace the key technological steps in the evolution of alchemical free energy methods (AFEMs) from a purely theoretical construct to a method that is now widely… read more here.
Keywords: energy methods; energy; alchemical free; drug ... See more keywords
Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
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
Free Energy Methods in Drug Design: Prospects of "Alchemical Perturbation" in Medicinal Chemistry.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.7b00681
Abstract: Underpinning all drug discovery projects is the interaction between a drug and its target, usually a protein. Thus, improved methods for predicting the magnitude of protein-ligand interactions have the potential to improve the efficiency of… read more here.
Keywords: energy methods; medicinal chemistry; chemistry; drug ... See more keywords