Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations
Nguyễn Minh Tâm, Trung Hai Nguyen, Minh Quan Pham, Nam Dao Hong, Nguyễn Thanh Tùng, Van V. Vu, Dương Tuấn Quang, Sơn Tùng Ngô
Topics & Concepts
Context (archaeology)Ligand (biochemistry)DrugSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus disease 2019 (COVID-19)ChemistryViral replicationComputational biologyPharmacologyVirologyBiologyVirusBiochemistryMedicineReceptorInfectious disease (medical specialty)DiseasePathologyPaleontologyComputational Drug Discovery MethodsProtein Structure and DynamicsCancer therapeutics and mechanisms