ArticleJournal of medicinal chemistry2018
Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors.
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Article in Journal of medicinal chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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21citing papers in PubMed
3.8field-weighted citation impact, top 6% of its field
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Who cites it
21 citing papers in PubMed, 37 citations in OpenAlex.
- A small molecule inhibits Ebola virus entry through glycoprotein stabilization.Nature communications · 2026Article
- AI-Driven Discovery and BSL-4 Validation of Cross-Filovirus Ebola-Marburg Inhibitors and their Synergistic Combinations.bioRxiv : the preprint server for biology · 2026Article
- Dona Flor and her two husbands: Discovery of novel HDAC6/AKT2 inhibitors for myeloid cancer treatment.Computers in biology and medicine · 2025Article
- Sequentially Released Liposomes Enhance Anti-Liver Cancer Efficacy of Tetrandrine and Celastrol-Loaded Coix Seed Oil.International journal of nanomedicine · 2024Article
- Cheminformatics-Based Study Identifies Potential Ebola VP40 Inhibitors.International journal of molecular sciences · 2023Article
- Plant Alkaloid Tetrandrine Is a Nuclear Receptor 4A1 Antagonist and Inhibits Panc-1 Cell Growth In Vitro and In Vivo.International journal of molecular sciences · 2022Article
- Knowledge-based approaches to drug discovery for rare diseases.Drug discovery today · 2022Review
- Natural Compound ZINC12899676 Reduces Porcine Epidemic Diarrhea Virus Replication by Inhibiting the Viral NTPase Activity.Frontiers in pharmacology · 2022Article
- Targeting ebola virus VP40 protein through novel inhibitors: exploring the structural and dynamic perspectives on molecular landscapes.Journal of molecular modeling · 2021Article
- The Dimroth Rearrangement in the Synthesis of Condensed Pyrimidines - Structural Analogs of Antiviral Compounds.Chemistry of heterocyclic compounds · 2021Article
- Simplex representation of molecular structure as universal QSAR/QSPR tool.Structural chemistry · 2021Review
- Recent progress on cheminformatics approaches to epigenetic drug discovery.Drug discovery today · 2020Review
- COVID-19 Knowledge Extractor (COKE): A Tool and a Web Portal to Extract Drug - Target Protein Associations from the CORD-19 Corpus of Scientific Publications on COVID-19.ChemRxiv : the preprint server for chemistry · 2020Article
- Evaluation of QSAR Equations for Virtual Screening.International journal of molecular sciences · 2020Article
- HER2-mediated enhancement of Ebola virus entry.PLoS pathogens · 2020Article
- An overview of functional nanoparticles as novel emerging antiviral therapeutic agents.Materials science & engineering. C, Materials for biological applications · 2020Review
- QSAR without borders.Chemical Society reviews · 2020Review
- Computational Models Using Multiple Machine Learning Algorithms for Predicting Drug Hepatotoxicity with the DILIrank Dataset.International journal of molecular sciences · 2020Article
- Use of QSAR Global Models and Molecular Docking for Developing New Inhibitors of c-src Tyrosine Kinase.International journal of molecular sciences · 2019Article
- Perspectives towards antiviral drug discovery against Ebola virus.Journal of medical virology · 2019Review
Corrections and comments
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Authors and funding
15 authors at 4 institutions in 3 countries.
Stephen J CapuzziLaboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry , UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill , Chapel Hill , North Carolina 27599 , United States.ORCID 0000-0003-0001-8211
Wei SunNational Center for Advancing Translational Sciences , National Institutes of Health , Bethesda , Maryland 20892 , United States.
Eugene N MuratovLaboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry , UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill , Chapel Hill , North Carolina 27599 , United States.ORCID 0000-0003-4616-7036
Carles Martínez-RomeroDepartment of Microbiology , Icahn School of Medicine at Mount Sinai , New York , New York 10029 , United States.
Shihua HeSpecial Pathogens Program, National Microbiology Laboratory , Public Health Agency of Canada , 1015 Arlington Street , Winnipeg , Manitoba R3E 3R2 , Canada.
Wenjun ZhuSpecial Pathogens Program, National Microbiology Laboratory , Public Health Agency of Canada , 1015 Arlington Street , Winnipeg , Manitoba R3E 3R2 , Canada.
Hao LiNational Center for Advancing Translational Sciences , National Institutes of Health , Bethesda , Maryland 20892 , United States.
Gregory TawaNational Center for Advancing Translational Sciences , National Institutes of Health , Bethesda , Maryland 20892 , United States.
Ethan G FisherNational Center for Advancing Translational Sciences , National Institutes of Health , Bethesda , Maryland 20892 , United States.
Miao XuNational Center for Advancing Translational Sciences , National Institutes of Health , Bethesda , Maryland 20892 , United States.
Paul ShinnNational Center for Advancing Translational Sciences , National Institutes of Health , Bethesda , Maryland 20892 , United States.
Xiangguo QiuSpecial Pathogens Program, National Microbiology Laboratory , Public Health Agency of Canada , 1015 Arlington Street , Winnipeg , Manitoba R3E 3R2 , Canada.ORCID 0000-0002-5578-9999
Adolfo García-SastreDepartment of Microbiology , Icahn School of Medicine at Mount Sinai , New York , New York 10029 , United States.
Wei ZhengNational Center for Advancing Translational Sciences , National Institutes of Health , Bethesda , Maryland 20892 , United States.
Alexander TropshaLaboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry , UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill , Chapel Hill , North Carolina 27599 , United States.ORCID 0000-0003-3802-8896
National Institutes of Health · USPublic Health Agency of Canada · CAUniversity of North Carolina at Chapel Hill · USIcahn School of Medicine at Mount Sinai · US
Funding
Research Services Section (RSS)ZICTR000242 · NCATS · NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES · PI WILSON, KELLI · 2015 to 2025
$64.9MSmall molecule screening programZ01HG200319 · NHGRI · NATIONAL HUMAN GENOME RESEARCH INSTITUTE · PI AUSTIN, CHRISTOPHER P · 2004 to 2008
$32.3MDrug Repurposing Screening for Rare and Neglected DiseasesZIATR000018 · NCATS · NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES · PI ZHENG, WEI · 2015 to 2025
$24.6MNovel Inhibitors of Viral ReplicationR01AI089539 · NIAID · UT SOUTHWESTERN MEDICAL CENTER · PI FONTOURA, BEATRIZ MA, ROTH, MICHAEL G · 2010 to 2014
$2.0MUsing Chemical Biology to Interfere with the Influenza Virus Life CycleR01AI079110 · NIAID · UT SOUTHWESTERN MEDICAL CENTER · PI FONTOURA, BEATRIZ MA, ROTH, MICHAEL G · 2010 to 2014
$2.0MDrug Repurposing for Cancer Therapy: From Man to Molecules to ManU01CA207160 · NCI · UNIV OF NORTH CAROLINA CHAPEL HILL · PI TROPSHA, ALEXANDER · 2016 to 2018
$1.2MIntegrating cheminformatics and molecular simulations for virtual drug screeningR01GM114015 · NIGMS · UNIV OF NORTH CAROLINA CHAPEL HILL · PI DOKHOLYAN, NIKOLAY · 2016 to 2019
$1.1MNCI NIH HHS U01 CA207160NIAID NIH HHS R01 AI079110NIAID NIH HHS R01 AI089539NIGMS NIH HHS R01 GM114015
Abstract
The Ebola virus (EBOV) causes severe human infection that lacks effective treatment. A recent screen identified a series of compounds that block EBOV-like particle entry into human cells. Using data from this screen, quantitative structure-activity relationship models were built and employed for virtual screening of a ∼17 million compound library. Experimental testing of 102 hits yielded 14 compounds with IC
Indexed as
AnimalsAntiviral AgentsChlorocebus aethiopsDrug DiscoveryDrug Evaluation, PreclinicalEbolavirusHeLa CellsHumansMolecular StructureQuantitative Structure-Activity RelationshipSmall Molecule LibrariesVero CellsVirus InternalizationAntiviral AgentsSmall Molecule Libraries
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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.