Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor
Jens Gläser, Ada Sedova, Stephanie Galanie, Daniel W. Kneller, Russell B. Davidson, Elvis Maradzike, Sara Del Galdo, Audrey Labbé, Darren J. Hsu, Rupesh Agarwal, Dmytro Bykov, Arnold Tharrington, Jerry M. Parks, Dayle M. A. Smith, Isabella Daidone, Leighton Coates, Andrey Kovalevsky, Jeremy C. Smith
Abstract
inhibition and inform lead optimization efforts for this series, while demonstrating the effectiveness of a high-throughput computational approach to expanding a pharmacophore library.
Topics & Concepts
PharmacophoreChemistryIsoquinolineDrug discoveryProteaseStereochemistryCovalent bondProtease inhibitor (pharmacology)Ligand efficiencyCombinatorial chemistryNon-covalent interactionsProtein Data Bank (RCSB PDB)CheminformaticsEnzymeComputational biologyBiochemistryLigand (biochemistry)MoleculeComputational chemistryHydrogen bondBiologyVirusVirologyOrganic chemistryReceptorViral loadAntiretroviral therapyComputational Drug Discovery MethodsSynthesis and biological activityProtein Structure and Dynamics