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Ensemble Docking in Drug Discovery

  • Author(s): Amaro, RE
  • Baudry, J
  • Chodera, J
  • Demir, O
  • McCammon, JA
  • Miao, Y
  • Smith, JC
  • et al.

Published Web Location

https://doi.org/10.1016/j.bpj.2018.02.038
No data is associated with this publication.
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.

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