• Multi-instance learning of graph neural networks for aqueous pKa prediction

    10 days ago - By Oxford Journals

    AbstractMotivationThe acid dissociation constant is a critical parameter to reflect the ionization ability of chemical compounds and is widely applied in a variety of industries. However, the experimental determination of pK a is intricate and time-consuming, especially for the exact determination of micro pK a information at the atomic level. Hence, a fast and accurate prediction of pK a values of chemical compounds is of broad interest.ResultsHere, we compiled a large scale pK a dataset containing 16595 compounds with 17489 pK a values. Based on this dataset, a novel pK a prediction...
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