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DOCK addresses the problem of "docking" molecules to each other. It explores ways in which two molecules, such as a drug and an enzyme or protein receptor, might fit together. Compounds which dock to each other well, like pieces of a three-dimensional jigsaw puzzle, have the potential to bind, and compounds which bind to biological macromolecules are candidates to act as drugs.

DOCK generates many possible orientaions of a ligand relative to a user-selected region of a three-dimensional receptor structure. These orientations may be scored using several schemes designed to measure steric or chemical complementarity between ligand and receptor. These scores may be used to evaluate likely orientations of a single ligand, or to rank molecules from a database.

Current Version:   3.5

License Type:   Free for Academic Institutions, License with a Charge for Industry

Home Site:

Source Code Availability:   Yes (contact Paul McCloskey)

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   No

Targeted Platforms:

UNIX. DOCK is written in Fortran 77 and developed on Silicon Graphics machines. Linux port is not tested yet.

Software/Hardware Requirements:

Fortran Compiler

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