ArticleJournal of medicinal chemistry2021
Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
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Article in Journal of medicinal chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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33citing papers in PubMed
–field-weighted citation impact
What it found
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Who cites it
33 citing papers in PubMed.
- Structural insights into RNase H catalytic mechanism from room-temperature X-ray and neutron crystallography of apo- and RNA/DNA hybrid-bound enzyme.Current research in structural biology · 2026Article
- Fragment-Based Design of Targeted Covalent Inhibitors: The Scope and Limitation of Linking Approaches.ChemMedChem · 2026Article
- A Novel Covalent Inhibitor Fragment for the SARS-CoV-2 Main Protease Identified by Target-Specific Deep Learning.ACS chemical biology · 2026Article
- Discovery of Coronavirus Main Protease Inhibitors with Enhanced Brain Exposure and Potent Oral Efficacy in SARS-CoV-2 and MERS Infection Models.Journal of medicinal chemistry · 2026Article
- Leak Proof PDBBind: A Reorganized Data Set of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction.The journal of physical chemistry. B · 2026Article
- Article
- SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models.ACS central science · 2025Article
- SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models.ArXiv · 2025Article
- Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction.Journal of chemical information and modeling · 2025Article
- Prediction of enzyme inhibition (ICJournal of molecular modeling · 2025Article
- Open-science discovery of DNDI-6510, a compound that addresses genotoxic and metabolic liabilities of the COVID Moonshot SARS-CoV-2 Mpro lead inhibitor.bioRxiv : the preprint server for biology · 2025Article
- Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus MScience advances · 2025Article
- Advances in the Search for SARS-CoV-2 MPathogens (Basel, Switzerland) · 2024Review
- Universality of critical active site glutamate as an acid-base catalyst in serine hydroxymethyltransferase function.Chemical science · 2024Article
- Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.Journal of molecular biology · 2024Article
- Targeting the Main Protease (MACS chemical biology · 2024Article
- On the origins of SARS-CoV-2 main protease inhibitors.RSC medicinal chemistry · 2024Review
- Review
- Design, synthesis and biological evaluation of novel 3C-like protease inhibitors as lead compounds against SARS-CoV-2.Future medicinal chemistry · 2024Article
- Structure and function of SARS-CoV and SARS-CoV-2 main proteases and their inhibition: A comprehensive review.European journal of medicinal chemistry · 2023Review
Corrections and comments
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Authors and funding
17 authors.
Daniel W KnellerNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.ORCID 0000-0002-5416-5789
Hui LiNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.ORCID 0000-0002-6964-9962
Stephanie GalanieNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.
Gwyndalyn PhillipsNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Audrey LabbéNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.
Kevin L WeissNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.ORCID 0000-0002-6486-8007
Qiu ZhangNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Mark A ArnouldNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.
Austin ClydeNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.
Heng MaNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.
Arvind RamanathanNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.ORCID 0000-0002-1622-5488
Colleen B JonssonDepartment of Microbiology, Immunology and Biochemistry, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States.ORCID 0000-0002-2640-7672
Martha S HeadNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.
Leighton CoatesNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.ORCID 0000-0003-2342-049X
John M LouisLaboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, DHHS, Bethesda, Maryland 20892-0520, United States.
Peter V BonnesenNational Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.
Andrey KovalevskyNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.ORCID 0000-0003-4459-9142
Funding
Computational Tools for Neutron Protein CrystallographyR01GM071939 · NIGMS · UT-BATTELLE, LLC-OAK RIDGE NATIONAL LAB · PI COATES, LEIGHTON · 2004 to 2019
$4.3MBiochemical and Structural Studies of Viral ProteasesZIADK075166 · NIDDK · NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES · PI LOUIS, JOHN · 2022 to 2025
$3.4MIntramural NIH HHS ZIA DK075166NIGMS NIH HHS R01 GM071939
Abstract
Creating small-molecule antivirals specific for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) proteins is crucial to battle coronavirus disease 2019 (COVID-19). SARS-CoV-2 main protease (M
Indexed as
Antiviral AgentsCoronavirus 3C ProteasesProtease InhibitorsSARS-CoV-2Static ElectricityBinding SitesCOVID-19 Drug TreatmentCrystallography, X-RayHumansModels, MolecularProtein BindingStructure-Activity RelationshipAntiviral AgentsCoronavirus 3C ProteasesProtease Inhibitors
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.