Comparison of shape-matching and docking as virtual screening tools

J Med Chem. 2007 Jan 11;50(1):74-82. doi: 10.1021/jm0603365.


Ligand docking is a widely used approach in virtual screening. In recent years a large number of publications have appeared in which docking tools are compared and evaluated for their effectiveness in virtual screening against a wide variety of protein targets. These studies have shown that the effectiveness of docking in virtual screening is highly variable due to a large number of possible confounding factors. Another class of method that has shown promise in virtual screening is the shape-based, ligand-centric approach. Several direct comparisons of docking with the shape-based tool ROCS have been conducted using data sets from some of these recent docking publications. The results show that a shape-based, ligand-centric approach is more consistent than, and often superior to, the protein-centric approach taken by docking.

Publication types

  • Comparative Study

MeSH terms

  • Binding Sites
  • Crystallography, X-Ray
  • Ligands*
  • Molecular Conformation
  • Molecular Structure
  • Protein Binding
  • Proteins / chemistry*
  • Quantitative Structure-Activity Relationship*
  • ROC Curve


  • Ligands
  • Proteins