Refinement and Rescoring of Virtual Screening Results

@article{Rastelli2019RefinementAR,
  title={Refinement and Rescoring of Virtual Screening Results},
  author={Giulio Rastelli and Luca Pinzi},
  journal={Frontiers in Chemistry},
  year={2019},
  volume={7}
}
High-throughput docking is an established computational screening approach in drug design. This methodology enables a rapid identification of biologically active hit compounds, providing an efficient and cost-effective complement or alternative to experimental high-throughput screenings. However, limitations inherent to the methodology make docking results inevitably approximate. Two major Achille's heels include the use of approximated scoring functions and the limited sampling of the ligand… 

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