WaterMap and Molecular Dynamic Simulation-Guided Discovery of Potential PAK1 Inhibitors Using Repurposing Approaches
Jayashree Biswal, Prajisha Jayaprakash, Suresh K. Rayala, Ganesh Venkatraman, Raghu Rangaswamy, Jeyaraman Jeyakanthan
Abstract
analysis.
Topics & Concepts
DrugBankChemistryDocking (animal)Molecular dynamicsDrug repositioningDrugDrug discoveryPharmacologySmall moleculeBiochemistryComputational chemistryBiologyMedicineNursingComputational Drug Discovery MethodsProtein Kinase Regulation and GTPase SignalingEnzyme Structure and Function