An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor
Daniel Zaidman, Paul Gehrtz, Mihajlo Filep, D. Fearon, Ronen Gabizon, A. Douangamath, Jaime Prilusky, Shirly Duberstein, Galit Cohen, David Owen, Efrat Resnick, Claire Strain‐Damerell, Petra Lukacik, Haim Barr, Martin Walsh, F. von Delft, Nir London
Topics & Concepts
Covalent bondDocking (animal)ChemistryProtein Data Bank (RCSB PDB)Combinatorial chemistryCysteineEnzyme inhibitorStereochemistryComputational biologyEnzymeBiochemistryBiologyMedicineOrganic chemistryNursingClick Chemistry and ApplicationsComputational Drug Discovery MethodsSynthesis and biological activity