Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

@article{Cross2009ComparisonOS,
  title={Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy},
  author={Jason B. Cross and David C. Thompson and Brajesh K. Rai and J. Christian Baber and Kristi Yi Fan and Yongbo Hu and Christine Humblet},
  journal={Journal of chemical information and modeling},
  year={2009},
  volume={49 6},
  pages={1455-74}
}
Molecular docking programs are widely used modeling tools for predicting ligand binding modes and structure based virtual screening. In this study, six molecular docking programs (DOCK, FlexX, GLIDE, ICM, PhDOCK, and Surflex) were evaluated using metrics intended to assess docking pose and virtual screening accuracy. Cognate ligand docking to 68 diverse, high-resolution X-ray complexes revealed that ICM, GLIDE, and Surflex generated ligand poses close to the X-ray conformation more often than… CONTINUE READING
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