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De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations

Amir Hossein Arshia, Shayan Shadravan, Aida Solhjoo, Amirhossein Sakhteman, Ashkan Sami

2021Computers in Biology and Medicine94 citationsDOIOpen Access PDF

Topics & Concepts

In silicoDocking (animal)AutoDockMolecular dynamicsProteaseComputational biologyHydrogen bondProteasesChemistryBinding siteMoleculeComputational chemistryBiologyEnzymeBiochemistryMedicineGeneOrganic chemistryNursingComputational Drug Discovery MethodsSynthesis and biological activityProtein Structure and Dynamics
De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations | Litcius