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

 The chemoinformatics toolkit CACTVS has very powerful substructure
 search capabilities.  It is free for academic use.  See
 We have, e.g., based our online Enhanced NCI Database Browser
 ( on it.  We are using
 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
  Marc C. Nicklaus, Ph.D.                 NIH/NCI at Frederick
  E-mail: mn1{at}               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
 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}
 > webpage: