Virtual Screening Methodology

NOTE: THIS PAGE ON METHODOLOGY IS NOT COMPLETE

THIS METHODOLOGY CARRIES NO GUARANTEES

This methodology uses X86_64 Centos 6 or Scientific Linux 6 based computers. However, this does not mean that this will or will not work with other distributions of Linux or that the general ideas cannot be used in a Windows screening.

What follows is a methodology using AutoDock MGL Tools and AutoDock Vina from Scripps Institute. It also uses the Zinc Is Not Commercial Database from UCSF. The links to each are as follows:

AutoDock MGL Tools:

http://mgltools.scripps.edu/downloads

AutoDock Vina:

http://vina.scripps.edu/

ZINC Data Base:

http://zinc.docking.org/

or

http://zinc12.docking.org

This methodology uses AutoDock MGL Tools installed in the users home directory. To do so go into the decompressed mgl-tools directory and type:

./install.sh -d ~/

AutoDock Vina should also be in the "bin" directory of the users home directory.

SETTING UP YOUR SCREENING

RUNNING YOUR SCREENING

SORTING AND ANALYSIS OF RESULTS (incomplete)

NOTE: THIS PAGE ON METHODOLOGY IS NOT COMPLETE