Hi, All!Back to the Top
Is there any pKa database of experimental values available for sale?
Preferably an electronic one with structures of compounds represented
as SMILEs, etc.
Hello JyotiBack to the Top
Please visit the website www.Lighthousedatasolutions.com for
ADME results that are for sale ( pKa data included). All of the data
website was generated in a single laboratory and under stringent quality
control. Individual data can be purchased online and it can also be
provided in a number of formats.
Patrick M. Dentinger
Lighthouse Data Solutions, LLC
There is - Biobyte offers one with about 12,000 compounds. The onlyBack to the Top
trouble is, the pKas are not assigned to specific atoms, and there are
numerous errors that can only be identified with an exhaustive
We have just finished a two-year effort to assign them and build a new
predictive pKa capability that exactly represents the thermodynamics of
ionization for any arbitrary number of pKas, utilizing artificial neural
network ensembles in an original way. It is now available in our
QMPRPlus 5.0 software, which has just been released. The speed of
calculation is very fast, and we believe there is no more accurate pKa
predictor available today.
Chairman & CEO
Simulations Plus, Inc. (AMEX: SLP)
1220 W. Avenue J
Lancaster, CA 93534-2902
Phone: (661) 723-7723
FAX: (661) 723-5524
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