Comparison of automated docking programs as virtual screening tools.

  title={Comparison of automated docking programs as virtual screening tools.},
  author={Maxwell D Cummings and Renee L. DesJarlais and Alan C. Gibbs and Venkatraman Mohan and Edward P. Jaeger},
  journal={Journal of medicinal chemistry},
  volume={48 4},
The performance of several commercially available docking programs is compared in the context of virtual screening. Five different protein targets are used, each with several known ligands. The simulated screening deck comprised 1000 molecules from a cleansed version of the MDL drug data report and 49 known ligands. For many of the known ligands, crystal structures of the relevant protein-ligand complexes were available. We attempted to run experiments with each docking method that were as… CONTINUE READING
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