RE: QSAR - Looking for a pKa Prediction Program

 SPARC, ChemSilico and PALLAS all handle multiprotic pKas, so far as I know.

John Dearden

-----Original Message-----
From: Jeremy R. Greenwood
To: qsar_society\a/accelrys.com
Sent: 21/02/03 16:10
Subject: Re: QSAR - Looking for a pKa Prediction Program

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---
Hi Mark et al.,
> Is anyone working on reliably predicting multi-protic pKa's? I think
this
> must be a tricky hierarchical problem as the new electronic structure
of the
> protonated (or deprotonated) form must be taken into account for the
second
> or subsequent pKa. The problem gets worse with zwitterions, especially
> flexible ones with internal H-bonding potential! (then its time to
dust off
> that electrode and head back to the lab....)
Tough problem. I hope that one day ab initio methods will be up to
the task on a practical timeframe.
Take a (critical) look at 
http://www.schrodinger.com/Products/pka.html
Here was one of my attempts at characterising a series of multi-protic
heterocycles by this kind of technique...
http://compchem.dfh.dk/Jeremy/eccc7/
Cheers,
Jeremy
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Jeremy Greenwood                                  jeremy.@.greenwood.net
Department of Medicinal Chemistry                      bh +45 35306117
The Danish University of Pharmaceutical Sciences       fx +45 35306040
Universitetsparken 2, DK-2100 Copenhagen, Denmark      ah +45 32598030
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