Subject: Re: Computer programs for estimating pKa values of small values

From: "Daria Jouravleva" <[email-masked]>
Date: Mon, 21 Oct 2002 16:38:34 -0400

In response to your request regarding the pKa prediction software made via
CCL, I would like to draw your attention to ACD/pKa DB version 6.0:
http://www.acdlabs.com/products/phys_chem_lab/pka/.

This software is used by CAS to populate SciFinder organic data with
calculated pKa values, and by the majority of pharmaceutical companies
worldwide.

ACD/Labs has tools to predict pKa for a wide variety of chemical organic
classes.  One can choose to calculate several pKa types (macroscopic,
microscopic, single) for any number of compounds, from one per lifetime to
thousands per day in automated mode (Batch version).

If you are concerned about a handful of non-proprietary structures, you can
use the online Interactive Laboratory (I-Lab) http://www.acdlabs.com/ilab/
that allows users to access the same prediction algorithms and databases of
experimental pKa values on a pay-per-use basis.

With best regards,

Daria Jouravleva, Ph.D.

Phone:	 (416) 368-3435 ext 248
US & Canada: (800) 304-3988
E-mail:	 [email-masked]

-----Original Message-----
From: Computational Chemistry List [mailto:[email-masked]] On
Behalf Of Rami Reddy
Sent: Thursday, October 17, 2002 12:42 PM
To: [email-masked]
Subject: CCL:Computer programs for estimating pKa values of small values

We are looking for a computer program for estimating pKa values of small
molecules (MW<500). If you know any good computer program(s), please let
me know ASAP with all the details.

Thanks,
M. Rami Reddy
Tel: (858)-622-3967
Emal: [email-masked]

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