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Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Fragment-Based Development of NSP14 Exonuclease Inhibitors Confounded by Batch-to-Batch Variability
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.0c00684openalex-snapshot
Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain
inferred← citeshttps://doi.org/10.1021/acsomega.1c06325openalex-snapshot
Shedding Light on the Synthesis, Crystal Structure, Characterization, and Computational Study of Optoelectronic Properties and Bioactivity of Imine derivatives
inferred← citeshttps://doi.org/10.1021/acsomega.6c02033openalex-snapshot
Synthesis and Biological Evaluation of Modified Peptide Derivatives Targeting the SARS-CoV-2 Nsp3 Macrodomain (Mac1) Replication Domain
inferred← citeshttps://doi.org/10.1021/jacs.1c08402openalex-snapshot
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
inferred← citeshttps://doi.org/10.1038/s41392-022-00884-5openalex-snapshot
Structural biology of SARS-CoV-2: open the door for novel therapies
inferred← citeshttps://doi.org/10.1038/s41392-025-02539-7openalex-snapshot
Antiviral drug discovery and development: challenges and future directions
inferred← citeshttps://doi.org/10.1038/s41467-021-23443-yopenalex-snapshot
Exploring protein hotspots by optimized fragment pharmacophores
inferred← citeshttps://doi.org/10.1038/s41467-021-25166-6openalex-snapshot
Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase
inferred← citeshttps://doi.org/10.1038/s41467-023-43506-6openalex-snapshot
Docking for EP4R antagonists active against inflammatory pain
inferred← citeshttps://doi.org/10.1038/s41467-025-56893-9openalex-snapshot
Virtual fragment screening for DNA repair inhibitors in vast chemical space
inferred← citeshttps://doi.org/10.1038/s41467-025-63602-zopenalex-snapshot
Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors
inferred← citeshttps://doi.org/10.1038/s41467-026-68941-zopenalex-snapshot
Developments and challenges in hit progression within fragment-based drug discovery
inferred← citeshttps://doi.org/10.1038/s41467-026-75835-7openalex-snapshot
Design, structure-based optimization and antiviral evaluation of potent inhibitors for the macrodomain Mac1 of SARS-CoV-2
inferred← citeshttps://doi.org/10.1038/s41557-026-02125-6openalex-snapshot
Emergence of specific binding and catalysis from a designed generalist binding protein
inferred← citeshttps://doi.org/10.1038/s41573-023-00692-8openalex-snapshot
Accelerating antiviral drug discovery: lessons from COVID-19
inferred← citeshttps://doi.org/10.1038/s41586-021-04175-xopenalex-snapshot
Structures of the σ2 receptor enable docking for bioactive ligand discovery
inferred← citeshttps://doi.org/10.1038/s41586-023-05905-zopenalex-snapshot
Computational approaches streamlining drug discovery
inferred← citeshttps://doi.org/10.1038/s41586-026-11013-5openalex-snapshot
Development of a random background to understand ligand optimization
inferred← citeshttps://doi.org/10.1038/s41587-024-02158-7openalex-snapshot
Protein-adaptive differential scanning fluorimetry using conformationally responsive dyes
inferred← citeshttps://doi.org/10.1038/s41589-022-01234-wopenalex-snapshot
Modeling the expansion of virtual screening libraries
inferred← citeshttps://doi.org/10.1038/s41596-021-00597-zopenalex-snapshot
A practical guide to large-scale docking
inferred← citeshttps://doi.org/10.1038/s41598-020-78895-xopenalex-snapshot
Rapid and sensitive detection of SARS-CoV-2 antibodies by biolayer interferometry
inferred← citeshttps://doi.org/10.1038/s41598-024-81711-5openalex-snapshot
Exploring pyrazolines as potential inhibitors of NSP3-macrodomain of SARS-CoV-2: synthesis and in silico analysis
inferred← citeshttps://doi.org/10.1038/s41598-026-65034-1openalex-snapshot
Structure-based discovery of inhibitors of Mac1 domain of nonstructural protein-3 of SARS-CoV-2 by machine learning-augmented screening of chemical space
inferred← citeshttps://doi.org/10.1038/s42003-026-09832-3openalex-snapshot
Screening assay to monitor mono-ADP-ribosylhydrolase activity of viral macrodomains in cells
inferred← citeshttps://doi.org/10.1038/s42004-026-02059-7openalex-snapshot
An integrated experimental and computational pipeline for crystallographic fragment screening of membrane protein in the lipid cubic phase
inferred← citeshttps://doi.org/10.1038/s43588-024-00737-xopenalex-snapshot
Structure-based drug design with equivariant diffusion models
inferred← citeshttps://doi.org/10.1038/s44318-024-00125-1openalex-snapshot
PARP14 is regulated by the PARP9/DTX3L complex and promotes interferon γ-induced ADP-ribosylation
inferred← citeshttps://doi.org/10.1039/d2cb00052kopenalex-snapshot
Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors
inferred← citeshttps://doi.org/10.1039/d2md00239fopenalex-snapshot
Exploration of piperidine 3D fragment chemical space: synthesis and 3D shape analysis of fragments derived from 20 regio- and diastereoisomers of methyl substituted pipecolinates
inferred← citeshttps://doi.org/10.1039/d3md00724copenalex-snapshot
Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection
inferred← citeshttps://doi.org/10.1039/d5sc05819hopenalex-snapshot
Design, modular synthesis and screening of 58 shape-diverse 3-D fragments
inferred← citeshttps://doi.org/10.1039/d6np00033aopenalex-snapshot
Oxazole- and isoxazole-containing derivatives of high importance in the development of new drugs: natural sources, biogenesis, molecular targets and domino protocols
inferred← citeshttps://doi.org/10.1042/bsr20240986openalex-snapshot
Interferon-induced ADP-ribosylation: technical developments driving ICAB discovery
inferred← citeshttps://doi.org/10.1042/bst20201212openalex-snapshot
Host ADP-ribosylation and the SARS-CoV-2 macrodomain
inferred← citeshttps://doi.org/10.1073/pnas.2212931120openalex-snapshot
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2
inferred← citeshttps://doi.org/10.1073/pnas.2302083120openalex-snapshot
SARS-CoV-2 Mac1 is required for IFN antagonism and efficient virus replication in cell culture and in mice
inferred← citeshttps://doi.org/10.1080/07391102.2023.2226745openalex-snapshot
In silico -based screening of natural products as potential inhibitors of SARS-CoV-2 macrodomain 1
inferred← citeshttps://doi.org/10.1080/0889311x.2022.2098281openalex-snapshot
The Swiss army knife of SARS-CoV-2: the structures and functions of NSP3
inferred← citeshttps://doi.org/10.1080/13543776.2025.2588773openalex-snapshot
A patent review of Mpro protease inhibitors for the treatment of COVID-19 infections (2020 – present)
inferred← citeshttps://doi.org/10.1080/17460441.2022.2085685openalex-snapshot
Maximizing the integration of virtual and experimental screening in hit discovery
inferred← citeshttps://doi.org/10.1093/nar/gkad314openalex-snapshot
Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease
inferred← citeshttps://doi.org/10.1093/nar/gkad414openalex-snapshot
nCoVDock2: a docking server to predict the binding modes between COVID-19 targets and its potential ligands
inferred← citeshttps://doi.org/10.1101/2022.10.28.511712openalex-snapshot
A Step Towards Generalisability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1101/2022.11.21.517375openalex-snapshot
Fragment-Based Hit Discovery via Unsupervised Learning of Fragment-Protein Complexes
inferred← citeshttps://doi.org/10.1101/2023.01.23.525251openalex-snapshot
Conformationally responsive dyes enable protein-adaptive differential scanning fluorimetry
inferred← citeshttps://doi.org/10.1101/2023.04.06.535927openalex-snapshot
SARS-CoV-2 Mac1 is required for IFN antagonism and efficient virus replication in mice
inferred← citeshttps://doi.org/10.1101/2023.04.18.537104openalex-snapshot
A single inactivating amino acid change in the SARS-CoV-2 NSP3 Mac1 domain attenuates viral replication and pathogenesis in vivo
inferred← citeshttps://doi.org/10.1101/2023.06.28.546963openalex-snapshot
Uncovering Protein Ensembles: Automated Multiconformer Model Building for X-ray Crystallography and Cryo-EM
inferred← citeshttps://doi.org/10.1101/2024.01.03.574082openalex-snapshot
Mutation of a highly conserved isoleucine residue in loop 2 of several 𝛽-coronavirus macrodomains indicates that enhanced ADP-ribose binding is detrimental to infection
inferred← citeshttps://doi.org/10.1101/2024.04.29.591502openalex-snapshot
Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors
inferred← citeshttps://doi.org/10.1101/2024.07.22.604476openalex-snapshot
Sensitive Detection of Structural Differences using a Statistical Framework for Comparative Crystallography
inferred← citeshttps://doi.org/10.1101/2024.08.19.608619openalex-snapshot
Discovery of potent SARS-CoV-2 nsp3 macrodomain inhibitors uncovers lack of translation to cellular antiviral response
inferred← citeshttps://doi.org/10.1101/2024.08.23.609196openalex-snapshot
Identifying novel chemical matter against the Chikungunya virus nsP3 macrodomain through crystallographic fragment screening
inferred← citeshttps://doi.org/10.1101/2025.01.12.632630openalex-snapshot
SFCalculator: connecting deep generative models and crystallography
inferred← citeshttps://doi.org/10.1101/2025.08.20.671191openalex-snapshot
Enhancing the outcome of crystallographic screening for efficient drug discovery by choosing the right crystal form
inferred← citeshttps://doi.org/10.1101/2025.10.10.681726openalex-snapshot
In silico analysis of the Chikungunya virus and SARS-CoV-2 Macrodomain
inferred← citeshttps://doi.org/10.1107/s2052252521003948openalex-snapshot
Structural biology in the time of COVID-19: perspectives on methods and milestones
inferred← citeshttps://doi.org/10.1107/s2059798324000329openalex-snapshot
Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket
inferred← citeshttps://doi.org/10.1107/s2059798324005588openalex-snapshot
A snapshot love story: what serial crystallography has done and will do for us
inferred← citeshttps://doi.org/10.1107/s2059798325010617openalex-snapshot
Towards patient-relevant structures: reviewing body-temperature biological macromolecules and their ligands for pharmaceutical applications
inferred← citeshttps://doi.org/10.1111/febs.70039openalex-snapshot
Derivatives of MOPS : promising scaffolds for SARS coronaviruses Macro domain‐targeted inhibition
inferred← citeshttps://doi.org/10.1126/sciadv.abo5083openalex-snapshot
The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature
inferred← citeshttps://doi.org/10.1126/sciadv.adj2921openalex-snapshot
Sensitive detection of structural dynamics using a statistical framework for comparative crystallography
inferred← citeshttps://doi.org/10.1126/sciadv.ads7187openalex-snapshot
Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning
inferred← citeshttps://doi.org/10.1126/science.abn7065openalex-snapshot
Structure-based discovery of nonopioid analgesics acting through the α 2A -adrenergic receptor
inferred← citeshttps://doi.org/10.1128/jvi.00766-21openalex-snapshot
Unique Mutations in the Murine Hepatitis Virus Macrodomain Differentially Attenuate Virus Replication, Indicating Multiple Roles for the Macrodomain in Coronavirus Replication
inferred← citeshttps://doi.org/10.1128/jvi.01313-24openalex-snapshot
Mutation of a highly conserved isoleucine residue in loop 2 of several β-coronavirus macrodomains indicates that enhanced ADP-ribose binding is detrimental for replication
inferred← citeshttps://doi.org/10.1128/mbio.01698-25openalex-snapshot
AcrIF11 is a potent CRISPR-specific ADP-ribosyltransferase encoded by phage and plasmid
inferred← citeshttps://doi.org/10.1128/mbio.03865-24openalex-snapshot
Identification of a series of pyrrolo-pyrimidine-based SARS-CoV-2 Mac1 inhibitors that repress coronavirus replication
inferred← citeshttps://doi.org/10.1128/spectrum.02871-24openalex-snapshot
Structural and functional analyses of SARS-CoV-2 Nsp3 and its specific interactions with the 5’ UTR of the viral genome
inferred← citeshttps://doi.org/10.1128/spectrum.02915-25openalex-snapshot
SARS-CoV-2 nonstructural protein 3 remodels the phosphorylation of target proteins via protein-protein interactions
inferred← citeshttps://doi.org/10.1155/2023/5469258openalex-snapshot
In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS‐CoV‐2: A Molecular Docking and Dynamics Simulation Approach
inferred← citeshttps://doi.org/10.11606/t.60.2021.tde-27092021-150052openalex-snapshot
X-ray crystallographic fragment screening against the human prion protein
inferred← citeshttps://doi.org/10.11606/t.76.2023.tde-13112023-101550openalex-snapshot
Caracterização estrutural e busca por inibidores das proteases dos vírus emergentes: Vírus da Febre Amarela e SARS-CoV-2
inferred← citeshttps://doi.org/10.1186/s13321-025-00946-0openalex-snapshot
Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology
inferred← citeshttps://doi.org/10.1371/journal.ppat.1011614openalex-snapshot
A single inactivating amino acid change in the SARS-CoV-2 NSP3 Mac1 domain attenuates viral replication in vivo
inferred← citeshttps://doi.org/10.2139/ssrn.7519215openalex-snapshot
PDB-IHM: Methods for Programmatic Deposition of Integrative Structures to the Protein Data Bank
inferred← citeshttps://doi.org/10.2142/biophysico.bppb-v18.025openalex-snapshot
Current status of structure-based drug repurposing against COVID-19 by targeting SARS-CoV-2 proteins
inferred← citeshttps://doi.org/10.2218/gtopdb/f1034/2023.3openalex-snapshot
Coronavirus (CoV) proteins in GtoPdb v.2023.3
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-rw78sopenalex-snapshot
The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.
inferred← citeshttps://doi.org/10.3389/fbioe.2023.1124100openalex-snapshot
Improved understanding of biorisk for research involving microbial modification using annotated sequences of concern
inferred← citeshttps://doi.org/10.3389/fimmu.2022.834942openalex-snapshot
Advances in Pathogenesis, Progression, Potential Targets and Targeted Therapeutic Strategies in SARS-CoV-2-Induced COVID-19
inferred← citeshttps://doi.org/10.3389/fmolb.2021.697359openalex-snapshot
NAD+ Degrading Enzymes, Evidence for Roles During Infection
inferred← citeshttps://doi.org/10.3389/fmolb.2022.861491openalex-snapshot
Experiences From Developing Software for Large X-Ray Crystallography-Driven Protein-Ligand Studies
inferred← citeshttps://doi.org/10.3389/fphar.2023.1244317openalex-snapshot
MBC and ECBL libraries: outstanding tools for drug discovery
inferred← citeshttps://doi.org/10.3390/cryst11121579openalex-snapshot
Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography
inferred← citeshttps://doi.org/10.3390/ijms241814329openalex-snapshot
A Benchmark Study of Protein–Fragment Complex Structure Calculations with NMR2
inferred← citeshttps://doi.org/10.3390/ijms26146582openalex-snapshot
Dirhodium Tetraacetate Binding to Lysozyme at Body Temperature
inferred← citeshttps://doi.org/10.3390/pathogens11010094openalex-snapshot
The Conserved Macrodomain Is a Potential Therapeutic Target for Coronaviruses and Alphaviruses
inferred← citeshttps://doi.org/10.3390/pathogens12020240openalex-snapshot
The DarT/DarG Toxin–Antitoxin ADP-Ribosylation System as a Novel Target for a Rational Design of Innovative Antimicrobial Strategies
inferred← citeshttps://doi.org/10.3390/pathogens12020324openalex-snapshot
Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors
inferred← citeshttps://doi.org/10.3390/pathogens12070964openalex-snapshot
PARPs and ADP-Ribosylation in Chronic Inflammation: A Focus on Macrophages
inferred← citeshttps://doi.org/10.3390/pathogens12101221openalex-snapshot
An Update on the Current State of SARS-CoV-2 Mac1 Inhibitors
inferred← citeshttps://doi.org/10.3390/ph14111111openalex-snapshot
Natural Apocarotenoids and Their Synthetic Glycopeptide Conjugates Inhibit SARS-CoV-2 Replication
inferred← citeshttps://doi.org/10.3390/pharmaceutics18060693openalex-snapshot
Targeting SARS-CoV-2 Non-Structural Proteins: A Blueprint for Next-Generation Small-Molecule Coronavirus Antivirals
inferred← citeshttps://doi.org/10.3390/plants14131933openalex-snapshot
Synthesis of Epoxyoxirenes: Phytotoxic Activity and Enzymatic Target Identification
inferred← citeshttps://doi.org/10.3390/v15091907openalex-snapshot
Targeting SARS-CoV-2 Macrodomain-1 to Restore the Innate Immune Response Using In Silico Screening of Medicinal Compounds and Free Energy Calculation Approaches
inferred← citeshttps://doi.org/10.3390/v15122291openalex-snapshot
Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel SARS-CoV-2 NSP3 Mac1 Domain Inhibitors
inferred← citeshttps://doi.org/10.3791/62414openalex-snapshot
Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
inferred← citeshttps://doi.org/10.64898/2025.12.16.694391openalex-snapshot
FragmentScope - exploring the fragment space with learned surface representations
inferred← citeshttps://doi.org/10.64898/2026.04.27.721040openalex-snapshot
Inhibiting the interaction between the mitochondrial receptor Tom70 and SARS CoV 2 Orf9b with small molecules
inferred← citeshttps://doi.org/10.64898/2026.09.15.751537openalex-snapshot
A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design
inferred← citeshttps://doi.org/10.64898/2026.09.17.752399openalex-snapshot
Optimizing the connectivity of protein conformations to untangle ensemble refinement
inferred← citeshttps://doi.org/10.7554/elife.103484openalex-snapshot
The Mac1 ADP-ribosylhydrolase is a therapeutic target for SARS-CoV-2
inferred← citeshttps://doi.org/10.7554/elife.103484.1openalex-snapshot
The Mac1 ADP-ribosylhydrolase is a Therapeutic Target for SARS-CoV-2
inferred← citeshttps://doi.org/10.7554/elife.103484.2openalex-snapshot
The Mac1 ADP-ribosylhydrolase is a Therapeutic Target for SARS-CoV-2
inferred← citeshttps://doi.org/10.7554/elife.103484.3openalex-snapshot
The Mac1 ADP-ribosylhydrolase is a therapeutic target for SARS-CoV-2
inferred← citeshttps://doi.org/10.7554/elife.103797openalex-snapshot
Expanding automated multiconformer ligand modeling to macrocycles and fragments
inferred← citeshttps://doi.org/10.7554/elife.103797.1openalex-snapshot
Expanding Automated Multiconformer Ligand Modeling to Macrocycles and Fragments
inferred← citeshttps://doi.org/10.7554/elife.103797.2openalex-snapshot
Expanding Automated Multiconformer Ligand Modeling to Macrocycles and Fragments
inferred← citeshttps://doi.org/10.7554/elife.103797.3openalex-snapshot
Expanding automated multiconformer ligand modeling to macrocycles and fragments
inferred← citeshttps://doi.org/10.7554/elife.110475openalex-snapshot
Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.1openalex-snapshot
Large scale prospective evaluation of co-folding across 557 Mac1-ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.2openalex-snapshot
Large scale prospective evaluation of co-folding across hundreds of Mac1-ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.3openalex-snapshot
Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.84632openalex-snapshot
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B
inferred← citeshttps://doi.org/10.7554/elife.90606openalex-snapshot
Automated multiconformer model building for X-ray crystallography and cryo-EM
inferred← citeshttps://doi.org/10.7554/elife.90606.3openalex-snapshot
Automated multiconformer model building for X-ray crystallography and cryo-EM
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