Aqueous pKa prediction for tautomerizable compounds using equilibrium bond lengths
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DOI: 10.1038/s42004-020-0264-7
Abstract: The accurate prediction of aqueous pKa values for tautomerizable compounds is a formidable task, even for the most established in silico tools. Empirical approaches often fall short due to a lack of pre-existing knowledge of… read more here.
Keywords: tautomerizable compounds; bond; pka values; pka ... See more keywords