Subject: NCI diversity set

From: "Garrett M. Morris" <[email-masked]>
Date: Tue, 25 Mar 2003 20:45:37 -0800

Hi Carsten

All rotatable bonds were allowed to rotate.  Most of these molecules 
have a small number of rotatable bonds, though.

Hope this helps,

Garrett

> From [email-masked]  Mon Mar 10 14:27:49 2003
> From: "Carsten Detering" <[email-masked]>
> To: <[email-masked]>
> Cc: <[email-masked]>
> Subject: ADL: NCI diversity set
> MIME-Version: 1.0
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>
> Hi again,
>
>
> Did somebody work already with the recently released NCI-diversity Set 
> for AutoDock (to be found on the AutoDock web site)? How are the 
> rotatable bonds treated in this approach?? Of course, it is impossible 
> to edit 2000 files regarding rotatable bonds, let alone the treatment 
> of the hydrogen rotors -OH, -NH2 etc. Is this to be neglected until a 
> promising molecule is found and then redocked with the correct > 
> number??
>
> Thanks for helpful suggestions/comments.
>
> Carsten
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Carsten Detering, Ph.D.
> University of Washington
> Seattle, WA 98195
> Fon 206-543-5081
> Fax 206-865-8665
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~

--
Dr Garrett M. Morris, MA, DPhil
The Scripps Research Institute,	   tel: (858) 784-2292
Dept. Molecular Biology,  MB-5,	   fax: (858) 784-2860
10550  North Torrey Pines Road,	   email: [email-masked]
La Jolla,  CA 92037-1000,  USA.	   www.scripps.edu/pub/olson-web/gmm