Protein Pharmacophore Selection Using Hydration-Site Analysis

  title={Protein Pharmacophore Selection Using Hydration-Site Analysis},
  author={Bingjie Hu and Markus A. Lill},
  journal={Journal of chemical information and modeling},
  volume={52 4},
Virtual screening using pharmacophore models is an efficient method to identify potential lead compounds for target proteins. Pharmacophore models based on protein structures are advantageous because a priori knowledge of active ligands is not required and the models are not biased by the chemical space of previously identified actives. However, in order to capture most potential interactions between all potentially binding ligands and the protein, the size of the pharmacophore model, i.e… CONTINUE READING
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