Binding Energy Landscape Analysis Helps to Discriminate True Hits from High-Scoring Decoys in Virtual Screening

@article{Wei2010BindingEL,
  title={Binding Energy Landscape Analysis Helps to Discriminate True Hits from High-Scoring Decoys in Virtual Screening},
  author={Dengguo Wei and Hao Zheng and Naifang Su and Minghua Deng and Luhua Lai},
  journal={Journal of chemical information and modeling},
  year={2010},
  volume={50 10},
  pages={1855-64}
}
Although virtual screening through molecular docking has been widely applied in lead discovery, it is still challenging to distinguish true hits from high-scoring decoys because of the difficulty in accurately predicting protein-ligand binding affinities. Following the successful application of energy landscape analysis to both protein folding and biomolecular binding studies, we attempted to use protein-ligand binding energy landscape analysis to recognize true binders from high-scoring decoys… CONTINUE READING

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