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. 2020 Mar 23;60(3):1085-1089.
doi: 10.1021/acs.jcim.0c00035. Epub 2020 Jan 30.

Tautobase: An Open Tautomer Database

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Tautobase: An Open Tautomer Database

Oya Wahl et al. J Chem Inf Model. .

Abstract

There has been decades of research on determining and predicting acid dissociation constants (pKa) and the tautomer ratios both experimentally and theoretically. However, the lack of an extensive publicly available database of measured tautomeric ratios in water and nonaqueous solvents poses a challenge for the researchers interested in theoretical studies related to tautomers. Hereby, we present Tautobase, to date and to the best of our knowledge, the first extensive open-source tautomer database of measured and estimated tautomer ratios mainly in water, containing 1680 unique tautomer pairs.

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