Placement of medium-sized molecular fragments into active sites of proteins

@article{Rarey1996PlacementOM,
  title={Placement of medium-sized molecular fragments into active sites of proteins},
  author={Matthias Rarey and Stephan Wefing and Thomas Lengauer},
  journal={Journal of computer-aided molecular design},
  year={1996},
  volume={10 1},
  pages={41-54}
}
We present an algorithm for placing molecular fragments into the active site of a receptor. A molecular fragment is defined as a connected part of a molecule containing only complete ring systems. The algorithm is part of a docking tool, called FLEXX, which is currently under development at GMD. The overall goal is to provide means of automatically computing low-energy conformations of the ligand within the active site, with an accuracy approaching the limitations of experimental methods for… CONTINUE READING