RosettaLigand docking with full ligand and receptor flexibility.

  title={RosettaLigand docking with full ligand and receptor flexibility.},
  author={Ian W. Davis and David Baker},
  journal={Journal of molecular biology},
  volume={385 2},
Computational docking of small-molecule ligands into protein receptors is an important tool for modern drug discovery. Although conformational adjustments are frequently observed between the free and ligand-bound states, the conformational flexibility of the protein is typically ignored in protein-small molecule docking programs. We previously described the program RosettaLigand, which leverages the Rosetta energy function and side-chain repacking algorithm to account for flexibility of all… CONTINUE READING
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