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@ARTICLE{DeVivo:841293,
      author       = {De Vivo, Marco and Cavalli, Andrea},
      title        = {{R}ecent advances in dynamic docking for drug discovery},
      journal      = {Wiley interdisciplinary reviews / Computational Molecular
                      Science},
      volume       = {7},
      number       = {6},
      issn         = {1759-0876},
      address      = {Malden, MA},
      publisher    = {Wiley-Blackwell},
      reportid     = {FZJ-2017-08384},
      pages        = {e1320 -},
      year         = {2017},
      abstract     = {Molecular docking allows the evaluation of ligand-target
                      complementarity. This is the crucial first step in
                      small-molecule drug discovery. Over the last decade,
                      increasing computer power and more efficient molecular
                      dynamics (MD) software have prompted the use of MD for
                      molecular docking. The resulting dynamic docking offers
                      major improvements by (1) taking full account of the
                      structural flexibility of the drug-target system and (2)
                      allowing the computation of the free energy and kinetics
                      associated with drug binding. Here, we examine the recent
                      advances in dynamic docking, while also considering the
                      challenges and limitations that this powerful approach must
                      overcome to impact fast-paced drug discovery.},
      cin          = {IAS-5 / INM-9},
      ddc          = {004},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000419101000002},
      doi          = {10.1002/wcms.1320},
      url          = {https://juser.fz-juelich.de/record/841293},
}