Exploring the Potential of Protein-Based Pharmacophore Models in Ligand Pose Prediction and Ranking

@article{Hu2013ExploringTP,
  title={Exploring the Potential of Protein-Based Pharmacophore Models in Ligand Pose Prediction and Ranking},
  author={Bingjie Hu and Markus A. Lill},
  journal={Journal of chemical information and modeling},
  year={2013},
  volume={53 5},
  pages={1179-90}
}
Protein-based pharmacophore models derived from protein binding site atoms without the inclusion of any ligand information have become more popular in virtual screening studies. However, the accuracy of protein-based pharmacophore models for reproducing the critical protein-ligand interactions has never been explicitly assessed. In this study, we used known protein-ligand contacts from a large set of experimentally determined protein-ligand complexes to assess the quality of the protein-based… CONTINUE READING
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