How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

@article{Kirchmair2009HowTO,
  title={How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information},
  author={Johannes Kirchmair and Simona Distinto and Patrick Markt and Daniela Schuster and Gudrun M. Spitzer and Klaus R. Liedl and Gerhard Wolber},
  journal={Journal of chemical information and modeling},
  year={2009},
  volume={49 3},
  pages={
          678-92
        }
}
Shape-based molecular similarity approaches have been established as important and popular virtual screening techniques. Recent applications have shown successful screening campaigns using different parameters and query selection. It is common sense that pure volume overlap scoring (or "shape-based screening") under-represents chemical or pharmacophoric information of a molecule. Using the "Directory of Useful Decoys" (DUD) as a benchmark set, we systematically evaluate how (i) the choice of… CONTINUE READING

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