Re: Computer programs for estimating pKa values of small values

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:	 daria ^at^ acdlabs.com
 -----Original Message-----
 From: Computational Chemistry List [mailto:chemistry-request ^at^ ccl.net] On
 Behalf Of Rami Reddy
 Sent: Thursday, October 17, 2002 12:42 PM
 To: chemistry ^at^ ccl.net
 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: reddy ^at^ mbasis.com
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