Subject: NCI structure database

From: Dan Zaharevitz 301-496-8747 <[email-masked]>
Date: Fri, 11 Nov 1994 8:52:11 -0500 (EST)

There are several possibilities for obtaining structural
infomation from NCI.  There is a set of about 125,000
connection tables in MDL's MACCS format.  This set is available
via anonymous ftp from helix.nih.gov

anonymous ftp to helix.nih.gov
cd ncidata/2D

In this directory there should be 3 files including a .readme
file. The connection table file is compressed with the standard
UNIX compress. It takes up about 11 Meg compressed and expands
to about 190 Meg.  This file contains only the connection table,
no coordinates ( 2D or 3D ) are available.

If you don't want to build a database from connection tables, you
should contact the vendor of your database software.  All the 
companies I know of have been made aware of the availability of
these connection tables and I think most have built a database
with them.  The NCI has had no involvement in these database builds
and also has no control of how much money the companies charge
for providing  the database.

At the NCI we have used Chem-X from Chemical Design to build databases
>from connection tables. Details have been published:

Milne, et. al. J. Chem. Info. Comput. Sci. 34:1219-1224(1994)

There is also a WWW page that contains very detailed information on
how we build and search databases. The URL is:

http://www.nih.gov/molecular_modeling/dis_documents/dis3d.html

The availability of biological data is under discussion.  One of
the big concerns is how to make the data available in a form that
is useful to people, but doesn't require a lot of support from 
the NCI staff ( resources are tight ).  The WWW page experiment
has gotten some positive responses and there should soon be the 
start of efforts to make some biological data available over the 
net.  I'll try to announce when these attempts come online and
would greatly appreciate comments and criticisms.  

If you have any questions feel free to contact me.

DanZ.

/**********************************************************************
 *  Dan Zaharevitz
 *  Information Technology Branch, Developmental Therapeutics Program
 *  National Cancer Institute
 *  EPN Room 811,  6130 Executive Blvd.     Rockville, MD 20892-9903
 *  email:  [email-masked]      phone:  (301)496-8747
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