CCL:Summary of pka database for carboxylic acids



Last message I sent I did not include the summary...duh.  I want to
 thank everyone for their responses and suggestions.  I ended
 up using ACD Labs prediction software and I am currently developing a
 binding affinity prediction equation with this information and other
 data.  Sorry that the summary took so long to post, but I noticed today
 that I never did it and had all the e-mails marked as unread.  Thank you
 again.
 Don
 SUMMARY:
 Hi Donald,
 if this is the case (you want to develop a computational prediction for
 your database) I suggest you then to use our software MIPSIM to preform
 a correlation between pka and molecular interaction potentials. It is
 free for download for academics and the opnly think you need is to have
 GAMESS (also free for academics) in your computer.
 You can also use GRID as your functuioin evaluator within MIPSIM, and I
 think it is also free for academics.
 Currently we are working to make the output compatible with GOLPE in
 order to get 3D-QSAR models from the dataset. I will tell Montserrat
 Barbany, who is actually touching the code, to put a snapshot for you in
 the web page when ready.
 The program can be found at
 <http://genome.imim.es/modeling/mipsim/>;
 Please, let me know if you have troubles downloading it.
 I hope this cover your needs.
 Jordi
 Hello Don, Per your question, check-out Pharma Algorithms, ADME Boxes
 software application www.admeboxes.com <http://www.admeboxes.com>; The
 evaluation software will give you 50 predictions for Ionization for
 free. Sounds like an interesting project. I'd be interested to hear how
 the software performed on your compound set. If you have further
 questions, contact me at your convenience. Regards, Paulius Jurgutis
 jurgutis-.at.-ap-algorithms.com <mailto:jurgutis-.at.-ap-algorithms.com>
 Hi Donald,
 Once I was looking for a pka database with Google and I found this file,
 It may help you
 Regards
 Fabien
 Dear Don,
      The NIST provides a fairly comprhensive database for <$500.
 Alternatively, you might look for a copy of "Critical Stability
 Constants" by Martell and Smith in your local chemistry reading room.
      good luck-
              Steve
 Dear Mr. Keidel,
 Best database (not free) is shipped with ACDLab`s pKa estimation
 software.
 Best wishes,
 Andras Borosy
 If it's only carboxylates, an empirical method will probably do ok.
 If you don't want to splash out on a package, and only have 81
 compounds, then you might like to try AcdLabs. It's not free but the
 cost is reasonable on a per-compound basis via web interface,
 and their database seems pretty substantial. They can also
 give references in case a compound has been measured.
 Otherwise... there was recently a substantial thread about this on
 the Accelrys QSAR mailing list... if you can't find the archive online
 I can try to dig up some of the posts. qsar_society-.at.-accelrys.com
 Hope this helps.
 Jeremy
 Hello Don,
 I guess you have already looked for the NIST critical stability
 constants? I found most of the logK-values I needed from there. In
 addition to the deprotonation values it contains also complexation
 constants with a variety of metal ions. Recently, the database has been
 available also in the web. It very likely requires a license though.
 Cheers,
 Atte
 ------------------------------------------------------------------------
 ---------------------------------------
 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