Comparison of shape-matching and docking as virtual screening tools.
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.
Hawkins
Paul C D
PC
OpenEye Scientific Software, Santa Fe, New Mexico 87507, USA. phawkins@eyesopen.com
Skillman
A Geoffrey
AG
Nicholls
Anthony
A
D001665:Binding Sites; D018360:Crystallography, X-Ray; D008024:Ligands; D008968:Molecular Conformation; D015394:Molecular Structure; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012372:ROC Curve
D008024:Ligands; D011506:Proteins