Journal of Cheminformatics

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This article is part of the supplement: 5th German Conference on Cheminformatics: 23. CIC-Workshop

Open Access Oral presentation

A Branch-and-Bound approach for tautomer enumeration

Torsten Thalheim*, R-U Ebert, R Kühne and G Schüürmann

  • * Corresponding author: Torsten Thalheim

Author Affiliations

UFZ Department Ecological Chemistry - Helmholtz Centre for Environmental Research, Permoser Str. 15, 04318 Leipzig, Germany

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Journal of Cheminformatics 2010, 2(Suppl 1):O8 doi:10.1186/1758-2946-2-S1-O8

Published: 4 May 2010

First paragraph (this article has no abstract)

For molecules with mobile H atoms, the result of quantitative structure-activity relationships (QSARs) depends on the position of the respective hydrogen atoms. Thus to obtain reliable results, tautomerism needs to be taken into account.