Publication Type
Journal
Journal Name
Biophysical journal
Publication Date
Page Numbers
2271 to 2278
Volume
114
Issue
10
Abstract
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.
