Automated docking of substrates to proteins by simulated annealing

Authors

  • David S. Goodsell,

    1. Department of Molecular Biology, Research Institute of Scripps Clinic, La Jolla, California 92037
    Search for more papers by this author
  • Dr. Arthur J. Olson

    Corresponding author
    1. Department of Molecular Biology, Research Institute of Scripps Clinic, La Jolla, California 92037
    • Department of Molecular Biology, Research Institute of Scripps Clinic, 10666 North Torrey Pines Road, La Jolla, CA 92037
    Search for more papers by this author

Abstract

The Metropolis technique of conformation searching is combined with rapid energy evaluation using molecular affinity potentials to give an efficient procedure for docking substrates to macromolecules of known structure. The procedure works well on a number of crystallographic test systems, functionally reproducing the observed binding modes of several substrates.

Ancillary