ArticleChemical science2022
Computationally driven discovery of SARS-CoV-2 M
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Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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25citing papers in PubMed
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Who cites it
25 citing papers in PubMed.
- Insights into the complexity of SARS-CoV-2 MJournal of enzyme inhibition and medicinal chemistry · 2026Article
- How does NMR support SARS-CoV-2 protein-ligand interaction studies?Analytical and bioanalytical chemistry · 2026Review
- Molecular Dynamics Simulations and Current Trends in Designing New Antivirals Targeting Proteases: A Review from 2018 to 2025.Current drug targets · 2026Review
- Exploring covalent inhibitors of SARS-CoV-2 main protease: from peptidomimetics to novel scaffolds.Journal of enzyme inhibition and medicinal chemistry · 2025Review
- Targeting RNA with small molecules using state-of-the-art methods provides highly predictive affinities of riboswitch inhibitors.Communications biology · 2025Article
- High-Resolution Molecular-Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2).Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Histidine 73 methylation coordinates β-actin plasticity in response to key environmental factors.Nature communications · 2025Article
- Identifying Inhibitor-SARS-CoV2-3CLMolecules (Basel, Switzerland) · 2025Article
- Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design.Journal of chemical information and modeling · 2024Article
- Fluorinated Protein-Ligand Complexes: A Computational Perspective.The journal of physical chemistry. B · 2024Review
- On the origins of SARS-CoV-2 main protease inhibitors.RSC medicinal chemistry · 2024Review
- Structure and function of SARS-CoV and SARS-CoV-2 main proteases and their inhibition: A comprehensive review.European journal of medicinal chemistry · 2023Review
- Bench-to-bedside: Innovation of small molecule anti-SARS-CoV-2 drugs in China.European journal of medicinal chemistry · 2023Review
- Recent Advances in SARS-CoV-2 Main Protease Inhibitors: From Nirmatrelvir to Future Perspectives.Biomolecules · 2023Review
- Discovery of PLACS omega · 2023Article
- Article
- A Tale of Two Proteases: MPharmaceuticals (Basel, Switzerland) · 2023Review
- Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects.Chemical science · 2023Article
- The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms.Chemical science · 2023Article
- Exploring new catechin derivatives as SARS-CoV-2 MComputers in biology and medicine · 2022Article
Corrections and comments
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Authors and funding
35 authors.
Léa El KhouryQubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.ORCID https://orcid.org/0000-0003-3157-9425
Zhifeng JingQubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.ORCID https://orcid.org/0000-0001-7013-036X
Alberto CuzzolinChiesi Farmaceutici S.p.A, Nuovo Centro Ricerche Largo Belloli 11a 43122 Parma Italy.
Alessandro DeplanoPharmacelera, Torre R, 4a planta Despatx A05, Parc Cientific de Barcelona, Baldiri Reixac 8 08028 Barcelona Spain.
Daniele LocoQubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.
Boris SattarovQubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.
Florent HédinQubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.ORCID https://orcid.org/0000-0001-6341-7557
Sebastian WendebornUniversity of Applied Sciences and Arts Northwestern Switzerland, School of LifeSciences Hofackerstrasse 30 CH-4132 Muttenz Switzerland.
Chris HoQubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.
Dina El AhdabSorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS 75005 Paris France jean-philip.piquemal@sorbonne-universite.fr.ORCID https://orcid.org/0000-0002-6583-9216
Theo Jaffrelot InizanSorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS 75005 Paris France jean-philip.piquemal@sorbonne-universite.fr.
Mattia SturleseMolecular Modeling Section, Department of Pharmaceutical and Pharmacological Sciences, University of Padua via F. Marzolo 5 35131 Padova Italy.
Alice SosicDepartment of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.
Martina VolpianaDepartment of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.
Angela LugatoDepartment of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.
Marco BaroneDepartment of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.
Barbara GattoDepartment of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.
Maria Ludovica MacchiaDepartment of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.
Massimo BellandaDepartment of Chemistry, University of Padova via Marzolo 1 35131 Padova Italy.
Roberto BattistuttaDepartment of Chemistry, University of Padova via Marzolo 1 35131 Padova Italy.
Cristiano SalataDepartment of Molecular Medicine, University of Padua via Gabelli 63 35121 Padova Italy.ORCID https://orcid.org/0000-0002-5136-7406
Ivan KondratovEnamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.
Rustam IminovEnamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.
Andrii KhairulinEnamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.
Yaroslav MykhalonokEnamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.
Anton PochepkoEnamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.
Volodymyr Chashka-RatushnyiEnamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.
Iaroslava KosEnamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.
Stefano MoroMolecular Modeling Section, Department of Pharmaceutical and Pharmacological Sciences, University of Padua via F. Marzolo 5 35131 Padova Italy.ORCID https://orcid.org/0000-0002-7514-3802
Matthieu MontesLaboratoire GBCM, EA7528, Conservatoire National des Arts et Métiers, Hesam Université 2 Rue Conte 75003 Paris France.
Pengyu RenUniversity of Texas at Austin, Department of Biomedical Engineering TX 78712 USA.
Jay W PonderDepartment of Chemistry, Washington University in Saint Louis MO 63130 USA.ORCID https://orcid.org/0000-0001-5450-9230
Louis LagardèreSorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS 75005 Paris France jean-philip.piquemal@sorbonne-universite.fr.
Jean-Philip PiquemalSorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS 75005 Paris France jean-philip.piquemal@sorbonne-universite.fr.ORCID https://orcid.org/0000-0001-6615-9426
Davide SabbadinQubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease (M
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