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



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