Docking and scoring with alternative side‐chain conformations

@article{Hartmann2009DockingAS,
  title={Docking and scoring with alternative side‐chain conformations},
  author={Christoph Hartmann and Iris Antes and Thomas Lengauer},
  journal={Proteins: Structure},
  year={2009},
  volume={74}
}
We describe a scoring and modeling procedure for docking ligands into protein models that have either modeled or flexible side‐chain conformations. Our methodical contribution comprises a procedure for generating new potentials of mean force for the ROTA scoring function which we have introduced previously for optimizing side‐chain conformations with the tool IRECS. The ROTA potentials are specially trained to tolerate small‐scale positional errors of atoms that are characteristic of (i) side… Expand
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