ArticleBiomolecules2022
AI-Aided Design of Novel Targeted Covalent Inhibitors against SARS-CoV-2.
Article in Biomolecules, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 63 papers, 1 of them a synthesis that pooled it.
What it found
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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
63 citing papers in PubMed, 1 synthesis or guideline pooled it, 111 citations in OpenAlex.
- Emerging role of artificial intelligence in therapeutics for COVID-19: a systematic review.Journal of biomolecular structure & dynamics · 2022Pooled it
- DeepDegradome: A structure-aware deep learning framework for PROTAC and ligand generation against protein targets.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Identification of SARS-CoV-2 3CLpro inhibitors from marine actinomycetes through integrated phylogeny-based metabolomics with functional screening and bioinformatic analysis.Scientific reports · 2025Article
- Article
- Streamlining Computational Fragment-Based Drug Discovery through Evolutionary Optimization Informed by Ligand-Based Virtual Prescreening.Journal of chemical information and modeling · 2024Article
- Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLMolecules (Basel, Switzerland) · 2024Article
- Generative artificial intelligence in drug discovery: basic framework, recent advances, challenges, and opportunities.Frontiers in pharmacology · 2024Review
- Innovation-driven trend shaping COVID-19 vaccine development in China.Frontiers of medicine · 2023Review
- Generation of focused drug molecule library using recurrent neural network.Journal of molecular modeling · 2023Article
- Revolutionizing Medicinal Chemistry: The Application of Artificial Intelligence (AI) in Early Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Exploring the Intersection of Artificial Intelligence and Clinical Healthcare: A Multidisciplinary Review.Diagnostics (Basel, Switzerland) · 2023Review
- In Silico Design of New Dual Inhibitors of SARS-CoV-2 MInternational journal of molecular sciences · 2023Article
- MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules.Journal of cheminformatics · 2023Article
- Discovery of 3CLpro inhibitor of SARS-CoV-2 main protease.Future science OA · 2023Article
- Discovery of Potential Inhibitors of SARS-CoV-2 Main Protease by a Transfer Learning Method.Viruses · 2023Article
- Phenylpyrazolone-1,2,3-triazole Hybrids as Potent Antiviral Agents with Promising SARS-CoV-2 Main Protease Inhibition Potential.Pharmaceuticals (Basel, Switzerland) · 2023Article
- The race to understand immunopathology in COVID-19: Perspectives on the impact of quantitative approaches to understand within-host interactions.Immunoinformatics (Amsterdam, Netherlands) · 2023Review
- Discovery of All-d-Peptide Inhibitors of SARS-CoV-2 3C-like Protease.ACS chemical biology · 2023Article
- Insights into the Effects and Mechanism of Andrographolide-Mediated Recovery of Susceptibility of Methicillin-Resistant Staphylococcus aureus to β-Lactam Antibiotics.Microbiology spectrum · 2023Article
- The role of machine learning in health policies during the COVID-19 pandemic and in long COVID management.Frontiers in public health · 2023Review
3 more citing papers are in PubMed but not listed here.
Corrections and comments
- Update of
Authors and funding
9 authors at 4 institutions in 2 countries.
Funding
Abstract
The drug repurposing of known approved drugs (e.g., lopinavir/ritonavir) has failed to treat SARS-CoV-2-infected patients. Therefore, it is important to generate new chemical entities against this virus. As a critical enzyme in the lifecycle of the coronavirus, the 3C-like main protease (3CLpro or Mpro) is the most attractive target for antiviral drug design. Based on a recently solved structure (PDB ID: 6LU7), we developed a novel advanced deep Q-learning network with a fragment-based drug design (ADQN-FBDD) for generating potential lead compounds targeting SARS-CoV-2 3CLpro. We obtained a series of derivatives from the lead compounds based on our structure-based optimization policy (SBOP). All of the 47 lead compounds obtained directly with our AI model and related derivatives based on the SBOP are accessible in our molecular library. These compounds can be used as potential candidates by researchers to develop drugs against SARS-CoV-2.
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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.