Subject: Docking tool

From: "Pandey, Jaya" <JPandey-.at.-chla.usc.edu>
Date: Fri, 9 Jul 2004 12:00:28 -0700

Dear All,

Does anyone know of a efficient docking freeware that can be used for a
rapid drug screening library. I am using AutoDock currently but
unfortunately I am not very comfortable with it for a rapid screen.

Any clues??

Thanks

Jaya

---

From: "Mark Thompson" <mark<<at>>arguslab.com>
Date: Fri, 9 Jul 2004 14:45:17 -0700

Soon....ArgusLab 4.0   I'm preparing results for a poster at the ACS and
will release the code shortly thereafter.  It supports both interactive
docking and database screens (sdf file format for the ligand database).

Here are some typical timings for interactive dockings on a 2.4 GHz pentium
laptop.

Target	Ligand	    Torsions    Time (sec)
--------------------------------------------------
1HPV	      VX478	           14	    21
1ADB	      CNAD	           11 	    14
1HVR	      XK263	           8	    16
4DFR	      Methotrexate     9	     3
1IEP	      Gleevec	     7	    11
1CBX	      Benzylsuccinate  5	     5
1STP	      Biotin	     5	     3
3PTB	      Benzamidine	     0	     1

Mark

***************************
Mark Thompson
Planaria
PO Box 55207
Seattle, WA  98155

mark<<at>>arguslab.com
http://www.arguslab.com
***************************

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request<<at>>ccl.net]On
Behalf Of Pandey, Jaya
Sent: Friday, July 09, 2004 12:00 PM
To: 'chemistry<<at>>ccl.net'
Subject: CCL:Docking tool

Dear All,

Any clues??

Thanks

Jaya

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