QSAR - What do you use to calculate pKa's?

From: yvonne.c.marti <yvonne.c.martin[-]abbott.com>
Date: Fri, 5 Dec 2003 09:13:11 -0600

Dear colleagues,

I would like to be able to accurately predict the pKa's of compounds and
am not satisfied that I have found the best solution. What is your advice?
Do I need to do QM calculations? If so, what program do you use? What do
you do about tautomers?

If you would rather not broadcast your opinion, send me private e-mail:
yvonne.c.martin(a)abbott.com.

Thanks for any advice and encouragement.

Yvonne
Received on 2003-12-05 - 12:16 GMT