ArticleMolecular informatics2020
Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds.
Article in Molecular informatics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 245 papers, 6 of them syntheses that pooled it.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
245 citing papers in PubMed, 6 syntheses or guidelines pooled it.
- Protein Spatial Structure Meets Artificial Intelligence: Revolutionizing Drug Synergy-Antagonism in Precision Medicine.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Pooled it
- Emerging role of artificial intelligence in therapeutics for COVID-19: a systematic review.Journal of biomolecular structure & dynamics · 2022Pooled it
- A Comprehensive Review of Artificial Intelligence in Prevention and Treatment of COVID-19 Pandemic.Frontiers in genetics · 2022Pooled it
- How do we share data in COVID-19 research? A systematic review of COVID-19 datasets in PubMed Central Articles.Briefings in bioinformatics · 2021Pooled it
- Artificial Intelligence for COVID-19: A Systematic Review.Frontiers in medicine · 2021Pooled it
- Computational drug discovery and repurposing for the treatment of COVID-19: A systematic review.Bioorganic chemistry · 2021Pooled it
- Target discovery and drug design in the era of artificial intelligence.Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2026Review
- Beyond the flat screen: evaluating virtual reality as a complementary tool for molecular docking in drug discovery.Journal of computer-aided molecular design · 2026Review
- Advancing Antiviral Design: Integrating Natural Products, Computation and Targeted Delivery.Chemical biology & drug design · 2026Review
- The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules.Journal of medicinal chemistry · 2026Article
- The selectivity implications of docking libraries with greater and lesser similarities to bio-like molecules.bioRxiv : the preprint server for biology · 2026Article
- AI-driven virtual screening platform identifies novel NSUN2 inhibitor candidates for targeted cancer therapy: a computational drug discovery approach.NPJ precision oncology · 2026Article
- Machine learning for drug-target interaction prediction: A comprehensive review of models, challenges, and computational strategies.Computational and structural biotechnology journal · 2026Review
- Identification of Natural Inhibitors against theCurrent drug targets · 2026Article
- A Mini Review on Metal Complexes as Potential Anti-SARS-CoV-2 Agents: Insights from Molecular Docking Studies.Mini reviews in medicinal chemistry · 2026Review
- AΙ-Driven Drug Repurposing: Applications and Challenges.Medicines (Basel, Switzerland) · 2025Review
- D2Screen: Embedding Pretrained Representation Learning Model and Molecular Docking for Virtual Screening.ACS medicinal chemistry letters · 2025Article
- Structure-based discovery of inhibitors of Mac1 domain of nonstructural protein-3 of SARS-CoV-2 by machine learning-augmented screening of chemical space.bioRxiv : the preprint server for biology · 2025Article
- Discovery of SARS-CoV-2 Nsp14-Methyltransferase (MTase) Inhibitors by Harnessing Scaffold-Centric Exploration of the Ultra Large Chemical Space.ACS pharmacology & translational science · 2025Article
- The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks.Journal of chemical information and modeling · 2025Review
185 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
Abstract
The recently emerged 2019 Novel Coronavirus (SARS-CoV-2) and associated COVID-19 disease cause serious or even fatal respiratory tract infection and yet no approved therapeutics or effective treatment is currently available to effectively combat the outbreak. This urgent situation is pressing the world to respond with the development of novel vaccine or a small molecule therapeutics for SARS-CoV-2. Along these efforts, the structure of SARS-CoV-2 main protease (Mpro) has been rapidly resolved and made publicly available to facilitate global efforts to develop novel drug candidates. Recently, our group has developed a novel deep learning platform - Deep Docking (DD) which provides fast prediction of docking scores of Glide (or any other docking program) and, hence, enables structure-based virtual screening of billions of purchasable molecules in a short time. In the current study we applied DD to all 1.3 billion compounds from ZINC15 library to identify top 1,000 potential ligands for SARS-CoV-2 Mpro protein. The compounds are made publicly available for further characterization and development by scientific community.
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What OpenQuestion holds
Registered trials
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.