Dock

Search Software

DOCK addresses the problem of "docking" molecules to each other. In general, "docking" is the identification of the low-energy binding modes of a small molecule, or ligand, within the active site of a macromolecule, or receptor, whose structure is known. A compound that interacts strongly with, or binds, a receptor associated with a disease may inhibit its function and thus act as a drug. Solving the docking problem computationally requires an accurate representation of the molecular energetics as well as an efficient algorithm to search the potential binding modes.

SW Documentation: 

To run this software in a Linux environment run the commands:

module load dock
dock6 -i filename.in [-o filename.out]

 

Short Name: 
dock
SW Module: 
dock
Service Level: 
Minimal (2)