FDS: Flexible ligand and receptor docking with a continuum solvent model and soft‐core energy function

@article{Taylor2003FDSFL,
  title={FDS: Flexible ligand and receptor docking with a continuum solvent model and soft‐core energy function},
  author={Richard D. Taylor and Philip J. Jewsbury and Jonathan W. Essex},
  journal={Journal of Computational Chemistry},
  year={2003},
  volume={24}
}
The docking of flexible small molecule ligands to large flexible protein targets is addressed in this article using a two‐stage simulation‐based method. The methodology presented is a hybrid approach where the first component is a dock of the ligand to the protein binding site, based on deriving sets of simultaneously satisfied intermolecular hydrogen bonds using graph theory and a recursive distance geometry algorithm. The output structures are reduced in number by cluster analysis based on… Expand
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