Statistical potentials and scoring functions applied to protein-ligand binding

Curr Opin Struct Biol. 2001 Apr;11(2):231-5. doi: 10.1016/s0959-440x(00)00195-0.


In virtual screening, small-molecule ligands are docked into protein binding sites and their binding affinity is predicted. Knowledge-based, regression-based and first-principle-based methods have been developed to rank computer-generated binding modes. As a result of still existing deficiencies, a best compromise might be the combination of several scoring schemes into a consensus scoring approach.

Publication types

  • Comparative Study
  • Review

MeSH terms

  • Drug Evaluation, Preclinical / methods*
  • Ligands*
  • Models, Molecular*
  • Models, Statistical*
  • Proteins / chemistry
  • Proteins / metabolism*
  • Regression Analysis


  • Ligands
  • Proteins