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Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields

EngineeringNatural SciencesSampl6 ChallengeRational Drug DesignMolecular BiologyProtein ModelingMolecular SimulationComputational ChemistryPartition CoefficientsDrug-like MoleculesComputational BiochemistryBiophysicsMolecular Design