Tautomer generation. pKa based dominance conditions for generating dominant tautomers

poster · 14 years ago
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
Calculator Plugins (logP logD pKa etc...)

The ChemAxon added a new Calculator Plugin to the Marvin and JChem product families in 2007 to generate the tautomeric structures of a molecule. The new functionalities offer a wide range of solutions for users from simple tautomer generation to the prediction of tautomer distribution for different pH values.

In the first paragraph of the presentation the method of the tautomer calculation is described thoroughly. Afterwards the concept of the dominant tautomers are explained that enables to generate all tautomers of the submitted molecule even the very unstable examples that have no practical significance. This is followed by the description of the canonical tautomers that are relevant in duplication filtering during compound registration. For the deeper understanding of the ChemAxon's tautomer generation methods the calculation of the tautomer distribution is described through several examples and even two concrete test cases are provided in the end of the presentation.

American Chemical Society Fall meeting, Aug 19-23rd, 2007