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 <http://www.compudrug.com> )
2. ChemSilico ( www.chemsilico.com <http://www.chemsilico.com> )
3. SPARC ( http://ibmlc2.chem.uga.edu/sparc
<http://ibmlc2.chem.uga.edu/sparc> )
4. ACD ( www.acdlabs.com <http://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+*+abbott.com [mailto:yvonne.c.martin/a\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 2003-02-14 - 05:04 GMT