Subject: Re: CCL:National Cancer Institute Database's UNITY format

From: "Dr. Dave Winkler" <[email-masked]>
Date: Fri, 11 Nov 94 09:25:09 EST

>-----
>Dear Netters,
>
>can anyone tell me whether National Cancer Institute Database is in any way 
>accessible to general academic community world wide?
>And if so, what is the proper way of access? If not, however,
>I'd appreciate very much any info to it's contents in broadest
>outline. In particular, does it contain only 3D structures, or
>maybe also activity or carcinogenicity data.
>
>Another question - what is UNITY format and how to get lead on this.

I have the database, which was supplied by Tripos Associates with my Sybyl/Unity 
software.  It contains ~120,000 structures with NCI code numbers.  I would 
dearly love to be able to get at the biodata to go along with this but do not 
know whether NCI will release this.  I find the database a very useful resource, 
nonetheless.  Unity is a very nice molecular database which interacts with the 
Sybyl modelling package through its molecular spreadsheet.  We use it to store 
molecular structures in 2D or 3D form to allow substructure and similarity 
searches.  The structures are linked via a key to a large Oracle database which 
stores all of our biological screening data.  In this way, Oracle can be 
searched to extract compounds with certain biological properties, or the 
biological properties of compounds with particular structural features can be 
retrieved.  We find the database system potentially more useful than the MACCS 
database we used for many years.

Cheers,

Dave
__________________________________________________________________________

   Dr. David A. Winkler                        Voice: 61-3-542-2244      
   Principal Research Scientist                Fax:   61-3-543-8160      
   CSIRO Division of Chemicals and Polymers
   Private Bag 10       
   Clayton, Australia.

   "Life is what happens to you while you're making other plans"