Computer-aided drug-discovery techniques that account for receptor flexibility

Curr Opin Pharmacol. 2010 Dec;10(6):770-4. doi: 10.1016/j.coph.2010.09.001. Epub 2010 Sep 29.


Protein flexibility plays a critical role in ligand binding to both orthosteric and allosteric sites. We here review some of the computer-aided drug-design techniques currently used to account for protein flexibility, ranging from methods that probe local receptor flexibility in the region of the protein immediately adjacent to the binding site, to those that account for general flexibility in all protein regions.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Review

MeSH terms

  • Allosteric Site
  • Binding Sites
  • Computer Simulation
  • Computer-Aided Design
  • Drug Design*
  • Drug Discovery*
  • Humans
  • Molecular Targeted Therapy
  • Pharmaceutical Preparations / metabolism
  • Protein Binding
  • Protein Conformation*
  • Protein Structure, Tertiary*
  • Proteins / chemistry*
  • Proteins / metabolism


  • Pharmaceutical Preparations
  • Proteins