RE: QSAR - Looking for a pKa Prediction Program

John and Yvonne,

We are just recovering from a major snowstorm, so if there are more recent
messages that make this obsolete, please ignore it.

The program that Bob Hunter wrote, if I am correct, was based upon the
Perrin pKa book that I found extremely useful for doing these calculations
by hand.

I made this know to Gil Veith and others at the EPA lab in Duluth, MN at
the time, and I think they found funds for Bob Hunter to wrote the
program.

I don't have a copy myself, but would be interested in getting one, if it
runs on a a PC.

Bob

===================================
Robert L. Lipnick, Ph.D.
U.S. Environmental Protection Agency
Office of Pollution Prevention and Toxics (7403M)
ICC Building
1200 Pennsylvania Ave., N.W.
Washington, DC 20460
TEL 202-564-7632
FAX 202-564-7450
lipnick.robert||epa.gov

For FEDEX, etc. or visits:
Dr. Robert L. Lipnick
U.S. Environmental Protection Agency
ICC Building
1201 Constitution Ave., N.W.
Room 6308 LL Mail Stop 7403M
Washington, DC 20460
=================================

Dearden John <J.C.Dearden..livjm.ac.uk>
Sent by: qsar_society-admin=accelrys.com
02/14/03 04:28 AM
Please respond to qsar_society

 
        To: "'qsar_society%a%accelrys.com'" <qsar_society[A]accelrys.com>
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        Subject: RE: QSAR - Looking for a pKa Prediction Program

Yvonne:
 
The pKa software packages that I'm aware of are:
1. Pallas from Compudrug (www.compudrug.com)
2. ChemSilico (www.chemsilico.com)
3. SPARC (http://ibmlc2.chem.uga.edu/sparc)
4. ACD (www.acdlabs.com)
5. MicroQSAR, which was written quite a few years ago by Bob Hunter. So
far as I know, it isn't marketed any more. We have a copy, and Bob might
be willing to allow others to use it.
 
There may well be others that I haven't come across.
 
John Dearden
-----Original Message-----
From: yvonne.c.martin-x-abbott.com [mailto:yvonne.c.martin#,#abbott.com]
Sent: 13 February 2003 17:33
To: qsar_society[-]accelrys.com
Subject: QSAR - Looking for a pKa Prediction Program

Hi all,

I am looking for a pKa prediction program that I can put on an internal
web page. We would take care of getting the structure in the correct form
and displaying the results. Obviously, the program must be reliable across
many structural types, be deployable in the method described above, and be
affordable.

Replies from vendors are welcome, but please include approximate prices
and how one can test out the program. Is there a limit on the number of
structures processed? A time limit?

Yvonne Martin
Abbott Laboratories
Received on 2003-02-19 - 14:58 GMT