ArticleChemMedChem2022
When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends.
Article in ChemMedChem, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
What it found
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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.
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Who cites it
34 citing papers in PubMed.
- Identification of spiropyrrolidinoxindoles as SARS-CoV-2 main protease inhibitor hits from virtual screening.Journal of computer-aided molecular design · 2026Article
- Elucidating the Multi-Target Anti-Pruritic Mechanism ofCurrent issues in molecular biology · 2026Article
- Integrated in Silico and in Vitro Bioactivity Profiling of Selected South African Plant Constituents Against Carbohydrate-Metabolizing Enzymes for Type 2 Diabetes Therapy.Bioinformatics and biology insights · 2026Article
- Discovery of Sesamolin as a Potential Anti-ACS omega · 2025Article
- Evaluating Quinolines: Molecular Dynamics Approach to Assess Their Potential as Acetylcholinesterase Inhibitors for Alzheimer's Disease.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Integration Approaches of UPLC-Q-Exactive Orbitrap-MS/MS, Network Pharmacology Molecular Docking, and Molecular Dynamics to Explore the Effective Constituents and Potential Mechanisms ofCurrent pharmaceutical design · 2025Article
- Quercetin as a Modulator of PTPN22 Phosphomonoesterase Activity: A Biochemical and Computational Evaluation.Current issues in molecular biology · 2024Article
- Current challenges in the discovery of treatments against Mayaro fever.Expert opinion on therapeutic targets · 2024Review
- In silico exploration of phenolics as modulators of penicillin binding protein (PBP) 2× of Streptococcus pneumoniae.Scientific reports · 2024Article
- AI is a viable alternative to high throughput screening: a 318-target study.Scientific reports · 2024Article
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- Covalent Inhibitors from Saudi Medicinal Plants Target RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2.Viruses · 2023Article
- Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Exploration of CviR-mediated quorum sensing inhibitors from Cladosporium spp. against Chromobacterium violaceum through computational studies.Scientific reports · 2023Article
- Discovery of Potential Noncovalent Inhibitors of Dehydroquinate Dehydratase from Methicillin-ResistantPharmaceuticals (Basel, Switzerland) · 2023Article
- Artificial Intelligence in Pharmaceutical Technology and Drug Delivery Design.Pharmaceutics · 2023Review
- Hecogenin a Plant Derived Small Molecule as an Antagonist to BACE-1: A Potential Target for Neurodegenerative Disorders.Metabolites · 2023Article
- The 'Big Bang' of the chemical universe.Nature chemical biology · 2023Article
- Exploring the therapeutic mechanisms of Gleditsiae Spina acting on pancreatic cancerRSC advances · 2023Article
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The search of antivirals against SARS-CoV-2 in available libraries of compounds was initiated as soon as WHO announced that the coronavirus outbreak became a pandemic. That pivotal task has been conducted by both experimental groups in wet-labs as well as by theoretical chemists in supercomputing centers. The combination of biochemical and clinical intuitions yields first to remdesivir, a broad-spectrum antiviral that remains as the standard solution for the treatment of severe cases, while paxlovid, molnupiravir and fluvoxamine have been recently proposed as oral alternatives. Unfortunately, the intensive publication of standard virtual screening (VS) simulations might be not the best strategy to increase that short list of antivirals. This contribution joins theory and biological assays to rescore massive VS. Our goal is to critically assess pros and cons of using molecular models for drug repurposing.
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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.