Prediction of dissociation constant using microconstants

poster · 15 years ago
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
Calculator Plugins (logP logD pKa etc...)
A new method for predicting the aqueous ionization constants (pKa) of organic molecules has been developed in 2004. The method is based mainly on empirically calculated partial charges. Hydrogen bonds are also parameterized and taken into account within the calculation. The presentation explains how ChemAxon approaches the problem of pKa calculation. First the method of the pKa calculation is explained and it is followed by an example of a pKa partial charge distribution. The second part of the presentation focuses on the modeling of intramolecular hydrogen bond (IHB). After a preliminary data preparation, altogether 1670 molecules were used for testing the performance of the pKa calculation model. All the pKa calculations are available in ChemAxon's Marvin and JChem suites. 227th ACS National Meeting, Anaheim, California · March 28 - April 1, 2004 Download