Use of an induced fit receptor structure in virtual screening

Chem Biol Drug Des. 2006 Jan;67(1):83-4. doi: 10.1111/j.1747-0285.2005.00327.x.


Structured-based drug design has traditionally relied on a single receptor structure as a target for docking and screening studies. However, it has become increasingly clear that in many cases where protein flexibility is an issue, it is critical to accurately model ligand-induced receptor movement in order to obtain high enrichment factors. We present a novel protein-ligand docking method that accounts for both ligand and receptor flexibility and accurately predicts the conformation of protein-ligand binding complexes. This method can generate viable receptor ensembles that can be used in virtual database screens.

Publication types

  • Comparative Study

MeSH terms

  • Databases, Protein
  • Drug Design
  • Ligands*
  • Models, Molecular
  • Protein Binding*
  • Protein Conformation
  • Quantitative Structure-Activity Relationship


  • Ligands