Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus
Michal Jablonský, Marek Štekláč, Veronika Majová, Marián Gall, Ján Matúška, Michal Pitoňák, Lukáš Bučinský
Topics & Concepts
Docking (animal)AutoDockChemistrySoftwoodMolecular dynamicsStereochemistryComputational chemistryBiochemistryBotanyBiologyGeneMedicineNursingIn silicoComputational Drug Discovery MethodsPlant biochemistry and biosynthesisEssential Oils and Antimicrobial Activity