RE: QSAR - Looking for a pKa Prediction Program

John,

Thanks.

I knew of the others but had forgotten about sparc.

What about something from pIon?

Yvonne

Dearden John <J.C.Dearden _ livjm.ac.uk>
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02/14/03 03:28 AM
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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^-^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 2003-02-14 - 11:21 GMT