Identification of potential human COX-2 inhibitors using computational modeling and molecular dynamics simulations
Satyajit Beura, Prabhakar Chetti
Topics & Concepts
PharmacophoreVirtual screeningMolecular dynamicsChemistryDocking (animal)Lipinski's rule of fiveProtein–ligand dockingMoleculeDOCKMolecular modelMolecular descriptorSmall moleculeIn silicoComputational biologyQuantitative structure–activity relationshipComputational chemistryStereochemistryBiochemistryNursingGeneBiologyOrganic chemistryMedicineInflammatory mediators and NSAID effectsSynthesis and biological activitySynthesis and Reactions of Organic Compounds