3CLpro and PLpro affinity, a docking study to fight COVID19 based on 900 compounds from PubChem and literature. Are there new drugs to be found?
Marek Štekláč, Dávid Zajaček, Lukáš Bučinský
Topics & Concepts
PubChemChemistryDocking (animal)In silicoDrug repositioningBinding affinitiesDrug discoveryComputational biologyProteasesLupeolPharmacologyDrugCombinatorial chemistryBiochemistryEnzymeReceptorBiologyGeneMedicineNursingComputational Drug Discovery MethodsSynthesis and biological activitySARS-CoV-2 and COVID-19 Research