Protein-ligand docking

Front Biosci (Landmark Ed). 2011 Jun 1;16:2289-306. doi: 10.2741/3854.


Ligand-docking is an established computational technique universally applied in structure-based drug design. Since the first attempts carried out in the early '80s to predict the three-dimensional conformation of a protein-ligand bound complex, this methodology has evolved constantly and it is presently implemented in many different ways. The present study aims at explaining the standard protein-ligand docking protocol, together with its main advantages and drawbacks. Milestone reports and future directions are reported and discussed as well.

Publication types

  • Review

MeSH terms

  • Algorithms
  • Computer-Aided Design
  • Drug Design*
  • Ligands
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Protein Binding*
  • Protein Conformation
  • Receptors, Cell Surface / chemistry
  • Receptors, Cell Surface / metabolism
  • Stochastic Processes


  • Ligands
  • Receptors, Cell Surface