Publication | Open Access
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
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2020
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Drug TargetEngineeringHit IdentificationBiochemistryMedicineMolecular PropertyPharmacologyRational Drug DesignTarget PredictionMolecular SimulationComputational ChemistryMolecular MechanicLarge-scale AssessmentMolecular DockingComputational BiochemistryBiophysicsDrug Discovery
Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.