In silico fragment-based discovery of DPP-IV S1 pocket binders.

  title={In silico fragment-based discovery of DPP-IV S1 pocket binders.},
  author={Christian Rummey and Sonja Nordhoff and Meinolf Thiemann and Guenther Metz},
  journal={Bioorganic & medicinal chemistry letters},
  volume={16 5},
Dipeptidyl peptidase IV is a clinically validated target for type-2 diabetes and belongs to a family of peptidases with a quite unique post-proline cleavage specificity. Known inhibitors contain a limited number of molecular anchors occupying the small prototypical S1 pocket. A virtual screening approach for such S1-binding fragments was carried out using FlexX docking to evaluate its potential to confirm known and find novel compounds. Several low molecular weight inhibitors exhibiting… CONTINUE READING

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