Molecular Docking Screens Using Comparative Models of Proteins

  title={Molecular Docking Screens Using Comparative Models of Proteins},
  author={Hao Fan and John J. Irwin and Ben M. Webb and Gerhard Klebe and Brian K. Shoichet and Andrej Sali},
  journal={Journal of chemical information and modeling},
  volume={49 11},
Two orders of magnitude more protein sequences can be modeled by comparative modeling than have been determined by X-ray crystallography and NMR spectroscopy. Investigators have nevertheless been cautious about using comparative models for ligand discovery because of concerns about model errors. We suggest how to exploit comparative models for molecular screens, based on docking against a wide range of crystallographic structures and comparative models with known ligands. To account for the… CONTINUE READING


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