Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling
Marina Macchiagodena, Marco Pagliai, Piero Procacci
Topics & Concepts
Docking (animal)ChemistryVirtual screeningLigand (biochemistry)Protein Data Bank (RCSB PDB)ProteasesProteaseMolecular dynamicsStereochemistryAutoDockCombinatorial chemistryEnzymeBiochemistryComputational chemistryReceptorGeneMedicineIn silicoNursingComputational Drug Discovery MethodsSynthesis and biological activityCancer therapeutics and mechanisms