Tautobase: An Open Tautomer Database
Tautobase: An Open Tautomer Database
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DOI：
10.1021/acs.jcim.0c00035
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发表时间：
2020-03-23
影响因子：
5.6
通讯作者：
Sander, Thomas
中科院分区：
文献类型：
--
作者：
Wahl, Oya;Sander, Thomas
关于酸离解常数（pK（a））和互变异构体比率的测定和预测，已有几十年的研究，包括实验研究和理论研究。然而，缺乏一个广泛的公开可用的数据库测量的互变异构体的比例在水和非水溶剂中提出了一个挑战的研究人员有兴趣在理论研究相关的互变异构体。据此，我们提出Taautobase，到目前为止，据我们所知，第一个广泛的开源互变异构体数据库的测量和估计的互变异构体比例主要在水中，包含1680个独特的互变异构体对。
There has been decades of research on determining and predicting acid dissociation constants (pK(a)) 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.