Subject: CCL:Program to search SD/MDL formatted files from chemical companies

From: "M. Nicklaus" <mn1{at}helix.nih.gov>
Date: Sun, 2 Nov 2003 11:29:51 -0500

Don,

The chemoinformatics toolkit CACTVS has very powerful substructure
search capabilities.  It is free for academic use.  See
http://www2.ccc.uni-erlangen.de/software/cactvs/.
We have, e.g., based our online Enhanced NCI Database Browser
(http://cactus.nci.nih.gov/ncidb2/) on it.  We are using CACTVS to
search in SD files numbering in the millions of compounds (although you
get a huge additional speedup if you first convert them into the internal
CACTVS format).  We are working to put a more complete CACTVS documentation
together - if you are interested, feel free to contact me.  For all other
questions, please contact the author of CACTVS, Wolf-Dietrich Ihlenfeldt
(wdi{at}xemistry.com).

Cheers,

Marc

------------------------------------------------------------------------
 Marc C. Nicklaus, Ph.D.                 NIH/NCI at Frederick
 E-mail: mn1{at}helix.nih.gov               Bldg 376, Rm 207
 Phone:  (301) 846-5903                  376 Boyles Street
 Fax:    (301) 846-6033                  FREDERICK, MD 21702      USA
               Head, Computer-Aided Drug Design Group
     Laboratory of Medicinal Chemistry, Center for Cancer Research,
 National Cancer Institute at Frederick, National Institutes of Health
       http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm
------------------------------------------------------------------------

On Mon, 27 Oct 2003, Donald Keidel wrote:

> Hello,
>
> I am looking for a program to search SD/MDL formatted files (chemical
> company libraries of compounds).  I have found ISIS/Base and 3DFS, but I
> was wondering if anyone knows of others that might be cheaper than
> ISIS/Base (hopefully free), but commercial examples would be of great
> help also.  Thank you in advance to anyone who reads and responds to
> this request.  Have a great day.
>
> Don
>
> ------------------------------------------------------------------------
> ---------------------------------------
> Donald J. Keidel
> University of California, Riverside
> Department of Biochemistry and Molecular Biology
> Riverside, CA 92521
> phone:  (909) 787-5493
> fax:  (909) 787-4434
> dopetec{at}dslextreme.com
> webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm