Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro
Roman S. Tumskiy, Anastasiia V. Tumskaia
Topics & Concepts
In silicoVirtual screeningDocking (animal)ChemistryProteaseComputational biologyLigand (biochemistry)Combinatorial chemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Molecular dynamicsCoronavirus disease 2019 (COVID-19)Rational designEnzymeDrug discoveryBiochemistryNanotechnologyBiologyComputational chemistryReceptorMaterials scienceMedicineInfectious disease (medical specialty)GeneNursingDiseasePathologyComputational Drug Discovery MethodsSynthesis and biological activitythermodynamics and calorimetric analyses