Docking of hydrophobic ligands with interaction-based matching algorithms

@article{Rarey1998DockingOH,
  title={Docking of hydrophobic ligands with interaction-based matching algorithms},
  author={Matthias Rarey and Bernd Kramer and Thomas Lengauer},
  journal={Bioinformatics},
  year={1998},
  volume={15 3},
  pages={243-50}
}
MOTIVATION Matching of chemical interacting groups is a common concept for docking and fragment placement algorithms in computer-aided drug design. These algorithms have been proven to be reliable and fast if at least a certain number of hydrogen bonds or salt bridges occur. However, the algorithms typically run into problems if hydrophobic fragments or ligands should be placed. In order to dock hydrophobic fragments without significant loss of computational efficiency, we have extended the… CONTINUE READING

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