ABCC : Application's document Page

DOCK At ABCC
Name: 
DOCK
Version(s): 
4.0
Category: 
Molecular Modeling
Author(s)/Vendor(s): 
I.D. Kuntz Research Group
Department of Pharmaceutical Chemistry
University of California, San Francisco

dock@francisco.ucsf.edu
Program Description: 
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, i.e., bind, together. 

DOCK generates many possible orientations (and conformations) of a
putative ligand within a user-selected region of a receptor
structure. These orientations may be scored using several schemes
designed to measure steric and/or chemical complementarity of
the receptor-ligand complex. These scores may be used to evaluate
likely orientations of a single ligand, or to rank molecules from a
database.
Computer platform(s): 
SGI
Location: 
/usr/local/fbscapp/dock4
Access: 
Account at ABCC's SGI systems is required to run Dock.

Do the following to execute a local demo of the program:

  mkdir dock4demo
  cd dock4demo
  cp -r /usr/local/fbscapp/dock4/local-demo/* .
  ./script_demo

More information about running the program are available
in the documentation.
Documentation: 
Available in PDF and PostScript formats in the
directory: /usr/local/fbscapp/dock4/manual (on SGI
systems). 

On-line documentation available on DOCK's website
http://www.cmpharm.ucsf.edu/kuntz.
Web Site: 
http://www.cmpharm.ucsf.edu/kuntz/dock.html
ABCC Contact Person: 
Sarangan Ravichandran
sravi@ncifcrf.gov
301-8461991
Created By: 
miaskiew
Created Time: 
2001-10-22
Updated By: 
miaskiew
Updated Time: 
2002-05-08
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