Subject: Structural and biological data available from NCI

From: Dan Zaharevitz 301-496-8747 <[email-masked]>
Date: Mon, 26 Feb 1996 15:38:05 -0500 (EST)

The Developmental Therapeutics Program, Division of Cancer Treatment, 
Diagnosis, and Centers, National Cancer Institute runs a major screening
program for the testing of compounds for anti-cancer and anti-AIDS activity.
A large part of the data generated by these screens is now available
via the DTP's WWW page. The URL:

http://epnws1.ncifcrf.gov:2345/dis3d/dtp.html

Screening results for over 20,000 compounds that have been tested in the 
human tumor cell line screen are available in a compressed comma delimited
file ( and also in a series of text files). Structural data for these 
compounds is provided in the form of a compressed file in MDL SDFile format.

Screening results are also available for over 25,000 compounds tested in 
the AIDS antiviral screen. Again biological results are in a text file and
structural data in a compressed file in MDL SDFile format.

Connection tables for about 125,000 compounds are also available. These are
the same set of compounds that many software companies have made available.
Prof. Gasteiger's group has used their program Corina to convert this set to 3D 
structures and these structures are also available.  There is at least one
company that is selling this set of 3D structures. The NCI has no connection
with this or any other sale of this data. It is up to each individual
to decide whether what they are buying is worth the price.

The data described above is only available in bulk format, no tools are
provided for searching for a particular subset of interest. There are,
however, a few hundred compounds of special interest that are searchable 
by NSC number (the NCI's internal ID number) and by compound name. We 
are working on providing search capability for the larger set of data, 
but do not yet have a good estimate of when that might be available.

There are also pages that provide explanation and technical details for 
these screens and current methods of analysis.

The DTP is committed to making these pages as useful as possible to as many
people as possible. Improvement is very much dependent on user feedback. 
Any problems, corrections, suggestions, etc. should be emailed to:

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