Gull in Sunset. Rovinj, Croatia.
Sep 2009. (c) Copyright 2009 by
A. Avdeef.


Computational Tools (Free)

Weighted Fit You may wish to do a linear regression, y(x) = a + b x, using a set of measured quantities: x, y, σ(y) - the independent & dependent variables, & estimated standard deviations, resptively. Microsoft Excel® can do this, BUT the σ(y) values are assumed to be the same for all points. This may not be physically reasonable. Weighted Fit is a tool that can do weighted regression analysis, using a power series.

Wiki-pKaTM is a user-shared tool to retrieve reliable pKa values (many at 37`C) from a database (1107 records currently, 286 references), or contribute measured pKa values. Contributions may be e-mailed to as an attached ExcelTM or tab-delimited text file, where each record consists of eight fields (no white spaces): compound_name, pKa_index(1_for_monoprotic_molecules), pKa_value, standard_deviation, temperature(`C), ionic_strength(M), reference(full_scientific_literature_notation), comment(name,date,conditions,etc.), with as many records as pKa values. The contribution will be reviewed and posted to the public database, along with a confirmation e-mail sent to the contributor. Thank you for participating in this experiment in information-sharing. We believe this to be the first use of Wiki for measured pKa values.

LEGAL NOTICE: Wiki-pKaTM is a trademark of in-ADME Research. The underlying data in Wiki-pKa are public. However, in preparing Wiki-pKa, in-ADME Research curated the original source literature, using considerable deep knowledge of the subject, and thus invested substantial resources to do so. Therefore, Wiki-pKa database is a copyrighted product with added value. This added value is protected by US and international trademark and copyright laws. This means that, while you may look up values freely, you may not download or extract by any means a substantial portion (> 20%) of the database without written permission from in-ADME Research. in-ADME Research may be willing to make available the entire database under an acceptable technology license agreement. Contact us by e-mail to further discuss this.


in-ADME Research will add other practical tools. Come back for a visit, and tell your colleagues about the tools.