Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution
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DOI: 10.1039/d1sc01185e
Abstract: The computation of tautomer ratios of druglike molecules is enormously important in computer-aided drug discovery, as over a quarter of all approved drugs can populate multiple tautomeric species in solution. Unfortunately, accurate calculations of aqueous… read more here.
Keywords: tautomer ratios; quantum machine; machine learning; quantum chemical ... See more keywords