Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context

@article{Houston2013ConsensusDI,
  title={Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context},
  author={Douglas R. Houston and Malcolm D. Walkinshaw},
  journal={Journal of chemical information and modeling},
  year={2013},
  volume={53 2},
  pages={384-90}
}
Structure-based virtual screening relies on scoring the predicted binding modes of compounds docked into the target. Because the accuracy of this scoring relies on the accuracy of the docking, methods that increase docking accuracy are valuable. Here, we present a relatively straightforward method for improving the probability of identifying accurately docked poses. The method is similar in concept to consensus scoring schemes, which have been shown to increase ranking power and thus hit rates… CONTINUE READING

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