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Ensemble Docking in Drug Discovery
2018
Biophysical Journal
Ensemble docking corresponds to the generation of an "ensemble" of drug target conformations in computational structure-based drug discovery, often obtained by using molecular dynamics simulation, that is used in docking candidate ligands. This approach is now well established in the field of early-stage drug discovery. This review gives a historical account of the development of ensemble docking and discusses some pertinent methodological advances in conformational sampling.
doi:10.1016/j.bpj.2018.02.038
pmid:29606412
pmcid:PMC6129458
fatcat:6kyspe4scneenklkuotmzs7xhe