AutoDock README $Id: README,v 1.5 2010/01/27 00:41:28 mp Exp $


What is AutoDock?

AutoDock is a suite of automated docking tools. It is designed to
predict how small molecules, such as substrates or drug candidates,
bind to a receptor of known 3D structure.

AutoDock actually consists of two main programs: AutoDock performs
the docking of the ligand to a set of grids describing the target
protein; AutoGrid pre-calculates these grids.

In addition to using them for docking, the atomic affinity grids
can be visualised. This can help, for example, to guide organic
synthetic chemists design better binders.

We have also developed a graphical user interface called AutoDockTools,
or ADT for short, which amongst other things helps to set up which
bonds will treated as rotatable in the ligand and to analyze dockings.

AutoDock has applications in:

    X-ray crystallography; 
    structure-based drug design; 
    lead optimization; 
    virtual screening (HTS); 
    combinatorial library design; 
    protein-protein docking; 
    chemical mechanism studies.


Installing AutoDock

Read the INSTALL file in this directory for instructions on
installing AutoDock.


Copying AutoDock

Please refer to the file "COPYING" in this directory for
more information on copying AutoDock.

From CVS
=======================
If you've just done a 'cvs co' then here are the commands
necessary to make autodock:

 % aclocal
 % autoconf
 % automake -a
 % ./configure    (* see below)
 % make 
 % make test   ( optional, recommended, requires "python")
 % make install
 
 This will create and install autodock4 executable.
 
 * On Macintosh Mac OS X, use instead "./configure-universalDarwin"
   if you wish to compile a "universal binary"
 


