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@ARTICLE{Carloni:1040558,
      author       = {Carloni, Paolo and Rossetti, Giulia and Müller, Christa
                      E.},
      title        = {{R}ational {D}esign of {L}igands with {O}ptimized
                      {R}esidence {T}ime},
      journal      = {ACS pharmacology $\&$ translational science},
      volume       = {8},
      number       = {2},
      issn         = {2575-9108},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2025-01925},
      pages        = {613 - 615},
      year         = {2025},
      note         = {Open access},
      abstract     = {Residence time (RT) refers to the duration that a drug
                      remains bound to its target, affecting its efficacy and
                      pharmacokinetic properties. RTs are key factors in drug
                      design, yet the structure-based design of ligands with
                      desired RTs is still in its infancy. Here, we propose that a
                      combination of cutting-edge molecular dynamics-based methods
                      with classical computer-aided ligand design can help
                      identify ligands that bind not only with high affinity to
                      their target receptors but also with the required residence
                      time to fully exert their beneficial action without causing
                      undesired side effects},
      cin          = {INM-9},
      ddc          = {610},
      cid          = {I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acsptsci.4c00740},
      url          = {https://juser.fz-juelich.de/record/1040558},
}