Improving virtual screening of G protein-coupled receptors via ligand-directed modeling

  title={Improving virtual screening of G protein-coupled receptors via ligand-directed modeling},
  author={Thomas Coudrat and John Simms and Arthur Christopoulos and Denise Wootten and Patrick M. Sexton},
  journal={PLoS Computational Biology},
G protein-coupled receptors (GPCRs) play crucial roles in cell physiology and pathophysiology. There is increasing interest in using structural information for virtual screening (VS) of libraries and for structure-based drug design to identify novel agonist or antagonist leads. However, the sparse availability of experimentally determined GPCR/ligand complex structures with diverse ligands impedes the application of structure-based drug design (SBDD) programs directed to identifying new… 

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