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

A reliable method is LFERs. The book by Perrin "pKa Prediction for Organic
Acid and Bases" is a very useful starting point. They also have a great
collection of Hammett-Taft parameters for various classes of compounds.
                                                      Larry

Quoting yvonne.c.martin|*|abbott.com:

> 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-#-abbott.com.
>
> Thanks for any advice and encouragement.
>
> Yvonne
Received on 2003-12-05 - 15:16 GMT