Discrimination between olfactory receptor agonists and non-agonists

Chemistry. 2014 Aug 11;20(33):10227-30. doi: 10.1002/chem.201402486. Epub 2014 Jul 14.


A joint approach combining free-energy calculations and calcium-imaging assays on the broadly tuned human 1G1 olfactory receptor is reported. The free energy of binding of ten odorants was computed by means of molecular-dynamics simulations. This state function allows separating the experimentally determined eight agonists from the two non-agonists. This study constitutes a proof-of-principle for the computational deorphanization of olfactory receptors.

Keywords: calcium imaging; free energy; molecular modeling; odorants; receptors.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Calcium / analysis*
  • Calcium / metabolism
  • Cell Line
  • Humans
  • Molecular Dynamics Simulation
  • Odorants / analysis
  • Receptors, Odorant / agonists*
  • Receptors, Odorant / metabolism
  • Thermodynamics


  • OR1G1 protein, human
  • Receptors, Odorant
  • Calcium