DOCK code* (Enhanced by WEHI, U of Melbourne)
A program to evaluate the chemical and geometric complementarities between a small molecule and a macromolecular binding site.
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.
So, why is it important to able to identify small molecules which may bind to a target macromolecule?
A compound which binds to a biological macromolecule may inhibit its function, and thus act as a drug.
Thus disabling the ability of (HIV) virus attaching itself to molecule/protein!
With system specific code changed, we have been able to compile it for Sun-Solaris, PC Linux, SGI IRIX, Compaq Alpha/OSF1
* Original Code: University of California, San Francisco: http://www.cmpharm.ucsf.edu/kuntz/