Improving virtual screening results with MM/GBSA and MM/PBSA rescoring
Harutyun Sahakyan
Topics & Concepts
Virtual screeningComputer scienceBinding affinitiesBenchmark (surveying)Docking (animal)MinificationMolecular dynamicsAlgorithmArtificial intelligenceMachine learningComputational chemistryChemistryNursingGeodesyGeographyProgramming languageBiochemistryReceptorMedicineComputational Drug Discovery MethodsProtein Structure and DynamicsProtein purification and stability