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Virtual structure-based docking, WaterMap, and molecular dynamics guided identification of the potential natural compounds as inhibitors of protein-tyrosine phosphatase 1B

Chemical BiologyMedicinal ChemistryPharmaceutical ChemistryDrug TargetBiochemistryNatural SciencesMedicineVirtual Structure-based DockingRational Drug DesignMolecular BiologyPotential Natural CompoundsMolecular RecognitionMolecular DockingMolecular DynamicsStructural BiologyDrug Discovery