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OpenEye's Partner pKaData Completes Conversion of IUPAC Books of Experimental pKa Values to Substructure Searchable Databases.

SANTA FE, N.M. -- OpenEye Scientific Software, Inc. (, the developer of innovative molecular modeling and cheminformatics solutions for drug discovery, announces that its partner pKaData Limited ( has completed the full conversion of all four carefully curated databases of experimental pKa values in aqueous solution to substructure searchable form.

pKaData Limited was granted exclusive permission by the International Union of Pure and Applied Chemistry (IUPAC) to convert their extensive compilations of experimental pKa values of organic acids and bases from book form into fully curated, computer-readable data searchable by substructure. The following IUPAC books comprise the source of the data:

* Base 1 (3775 molecules, 8766 pKas) Dissociation Constants of Organic Bases in Aqueous Solution, by D.D. Perrin

* Acid 1 (1063 molecules, 2893 pKas) Dissociation Constants of Organic Acids in Aqueous Solution, by G. Kortum, W. Vogel and K. Andrussow

* Base 2 (4275 molecules, 7844 pKas) Dissociation Constants of Organic Bases in Aqueous Solution, Supplement 1972, by D.D. Perrin

* Acid 2 (4584 molecules, 10912 pKas) Ionisation Constants of Organic Acids in Aqueous Solution, by E.P. Serjeant and Boyd Dempsey

All four databases are currently available and may be obtained individually or as a complete set. The databases include molecule names and structures converted to SMILES, IUPAC critical data quality assessment, full reference and method description for each record and ionization assignment for logD calculations.

Tony Slater, founder of pKaData Limited, notes that "the IUPAC compilations of experimental pKa values of organic acids and bases in aqueous solution are an extremely valuable and unique resource, especially as IUPAC have included a critical data quality assessment. These compilations have been used in pharmaceutical and agrochemical research for decades. However, their utilization has been hindered because the data were only available in book form. When I left AstraZeneca, I thought it would be a tremendous opportunity to make the data so much more accessible by converting them into computer-readable form."

Dr. Anthony Nicholls, founder of OpenEye, comments, "Experimental data is the cornerstone of predictive modeling and we are delighted to be a part of the work by pKaData to make this invaluable resource both more available and more useful."


OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts, Strasbourg, France and Tokyo, Japan. It was founded in 1997 to develop large-scale molecular modeling applications and toolkits. Primarily aimed towards drug discovery and design, areas of application include:

* chemical informatics

* structure generation

* shape comparison

* electrostatics

* docking

* fragment replacement

* optimization

* crystallography

* visualization

The software is designed for scientific rigor, as well as speed, scalability and platform independence. OpenEye makes most of its technology available as toolkits - programming libraries suitable for custom development. OpenEye software typically is distributable across multiple processors, supports 64-bit processing, and runs on Linux, Windows and Mac OS X. For further information on the company and its products, see


pKaData Limited is a privately held company headquartered in New Zealand. It was founded in 2008 by Tony Slater after working for 33 years in pharmaceutical research. Prior to starting pKaData, Tony and his colleagues made extensive use of the IUPAC compilations of experimental pKa values in book form and always thought how much more useful these books would be as substructure-searchable data. In 2008, he approached IUPAC with his idea to convert the books and was granted exclusive permission to do so. For further information on the company, see
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Publication:Business Wire
Geographic Code:1U8NM
Date:Sep 30, 2011
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