Subject: NCI diversity set

From: "Carsten Detering" <[email-masked]>
Date: Mon, 10 Mar 2003 23:27:50 +0100

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

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Carsten Detering, Ph.D.
University of Washington
Seattle, WA 98195
Fon 206-543-5081
Fax 206-865-8665
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