Send to:

Choose Destination
See comment in PubMed Commons below
J Med Chem. 2004 Jan 29;47(3):558-65.

Evaluation of docking performance: comparative data on docking algorithms.

Author information

  • 1Computer Assisted Drug Discovery, Johnson and Johhnson Pharmaceutical Research and Development, LLC, Welsh and McKean Roads, P.O. Box 776, Spring House, Pennsylvania 19477, USA.


Docking molecules into their respective 3D macromolecular targets is a widely used method for lead optimization. However, the best known docking algorithms often fail to position the ligand in an orientation close to the experimental binding mode. It was reported recently that consensus scoring enhances the hit rates in a virtual screening experiment. This methodology focused on the top-ranked pose, with the underlying assumption that the orientation/conformation of the docked compound is the most accurate. In an effort to eliminate the scoring function bias, and assess the ability of the docking algorithms to provide solutions similar to the crystallographic modes, we investigated the most known docking programs and evaluated all of the resultant poses. We present the results of an extensive computational study in which five docking programs (FlexX, DOCK, GOLD, LigandFit, Glide) were investigated against 14 protein families (69 targets). Our findings show that some algorithms perform consistently better than others, and a correspondence between the nature of the active site and the best docking algorithm can be found.

[PubMed - indexed for MEDLINE]
PubMed Commons home

PubMed Commons

How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Write to the Help Desk