[Dock-fans] about AMSOL7's input file

John Irwin jji at cgl.ucsf.edu
Tue Apr 26 12:07:13 PDT 2005

Hi gkxiao

The AMSOL scripts are included as supplementary material to the paper where
they were described and are available from the sciencedirect website that
hosts the paper.

Wei BQ, Baase WA, Weaver LH, Matthews BW, Shoichet BK. A model binding site
for testing scoring functions in molecular docking. J Mol Biol. 2002 Sep 13;
322(2):339-55. http://dx.doi.org/10.1016/S0022-2836(02)00777-5

Good luck!


John J. Irwin http://johnirwin.compbio.ucsf.edu
Adj. Assistant Professor  http://shoichetlab.compbio.ucsf.edu
Pharmaceutical Chemistry, UCSF, 600 16th St, Suite N474E
San Francisco CA 94143-2240 USA; Phone +1 415 514-4127 Fax x4260

Free 3D screening database: http://zinc.docking.org. If you are interested
in new methods of macromolecular crystallography please see the Erice
Crystallography page http://crystalerice.org. Coming soon:
2006: Structure and Function of Large Molecular Assemblies
2007: Engineering of Crystalline Materials Properties
2008: From Molecules to Medicine - Integrating Crystallography (Drug Design)

> -----Original Message-----
> From: dock-fans-bounces at docking.org 
> [mailto:dock-fans-bounces at docking.org] On Behalf Of gkxiao
> Sent: Thursday, April 21, 2005 5:56 PM
> To: dock-fans
> Subject: [Dock-fans] about AMSOL7's input file
> Dear all,
>     Under Linux OS,How can I convert sdf/mol2 to AMSOL/AMPAC 
> input files ? And how can I convert AMSOL/AMPAC output files 
> to mol2 files ?
>     Best Regards,  
>  	gkxiao
>         gkxiao at people.com.cn
>           2005-04-22
> _______________________________________________
> Dock-fans mailing list
> Dock-fans at docking.org
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