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Open Access Publications from the University of California

Ensemble Docking in Drug Discovery.

  • Author(s): Amaro, Rommie E
  • Baudry, Jerome
  • Chodera, John
  • Demir, Özlem
  • McCammon, J Andrew
  • Miao, Yinglong
  • Smith, Jeremy C
  • et al.

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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.

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