Ensemble Docking in Drug Discovery

Rommie E. Amaro, Jerome Baudry, John Chodera, Özlem Demir, J. Andrew McCammon, Yinglong Miao, Jeremy C. Smith
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