ArticleMetallomics : integrated biometal science2019
High-throughput screening and Bayesian machine learning for copper-dependent inhibitors of Staphylococcus aureus.
Article in Metallomics : integrated biometal science, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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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.
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Who cites it
27 citing papers in PubMed, 32 citations in OpenAlex.
- Identification of a copper-responsive small molecule inhibitor of uropathogenicJournal of bacteriology · 2024Article
- A high-throughput response to the SARS-CoV-2 pandemic.SLAS discovery : advancing life sciences R & D · 2024Article
- High-Throughput Phenotypic Screening and Machine Learning Methods Enabled the Selection of Broad-Spectrum Low-Toxicity Antitrypanosomatidic Agents.Journal of medicinal chemistry · 2023Article
- Repurposing sunscreen as an antibiotic: zinc-activated avobenzone inhibits methicillin-resistant Staphylococcus aureus.Metallomics : integrated biometal science · 2023Article
- High-Throughput Screening of Natural Product and Synthetic Molecule Libraries for Antibacterial Drug Discovery.Metabolites · 2023Review
- Identification of Novel Arachidonic Acid 15-Lipoxygenase Inhibitors Based on the Bayesian Classifier Model and Computer-Aided High-Throughput Virtual Screening.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins.Bioorganic chemistry · 2022Article
- Machine Learning for Discovery of New ADORA Modulators.Frontiers in pharmacology · 2022Article
- Mycobacterium abscessus drug discovery using machine learning.Tuberculosis (Edinburgh, Scotland) · 2022Article
- Machine Learning Models Identify Inhibitors of SARS-CoV-2.Journal of chemical information and modeling · 2021Article
- Comparing the Pfizer Central Nervous System Multiparameter Optimization Calculator and a BBB Machine Learning Model.ACS chemical neuroscience · 2021Article
- The Antiviral Drug Tilorone Is a Potent and Selective Inhibitor of Acetylcholinesterase.Chemical research in toxicology · 2021Article
- Discovery of 5-Nitro-6-thiocyanatopyrimidines as Inhibitors ofACS medicinal chemistry letters · 2021Article
- Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors.Bioorganic chemistry · 2021Article
- Article
- A Machine Learning Strategy for Drug Discovery Identifies Anti-Schistosomal Small Molecules.ACS infectious diseases · 2021Article
- Bioactivity Comparison across Multiple Machine Learning Algorithms Using over 5000 Datasets for Drug Discovery.Molecular pharmaceutics · 2021Article
- Molecular and Cellular Function of Transcription Factor 4 in Pitt-Hopkins Syndrome.Developmental neuroscience · 2021Review
- Comparing Machine Learning Models for Aromatase (P450 19A1).Environmental science & technology · 2020Article
- Machine Learning for Discovery of GSK3β Inhibitors.ACS omega · 2020Article
Corrections and comments
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Authors and funding
10 authors at 3 institutions in 1 country.
Funding
Abstract
One potential source of new antibacterials is through probing existing chemical libraries for copper-dependent inhibitors (CDIs), i.e., molecules with antibiotic activity only in the presence of copper. Recently, our group demonstrated that previously unknown staphylococcal CDIs were frequently present in a small pilot screen. Here, we report the outcome of a larger industrial anti-staphylococcal screen consisting of 40 771 compounds assayed in parallel, both in standard and in copper-supplemented media. Ultimately, 483 had confirmed copper-dependent IC50 values under 50 μM. Sphere-exclusion clustering revealed that these hits were largely dominated by sulfur-containing motifs, including benzimidazole-2-thiones, thiadiazines, thiazoline formamides, triazino-benzimidazoles, and pyridinyl thieno-pyrimidines. Structure-activity relationship analysis of the pyridinyl thieno-pyrimidines generated multiple improved CDIs, with activity likely dependent on ligand/ion coordination. Molecular fingerprint-based Bayesian classification models were built using Discovery Studio and Assay Central, a new platform for sharing and distributing cheminformatic models in a portable format, based on open-source tools. Finally, we used the latter model to evaluate a library of FDA-approved drugs for copper-dependent activity in silico. Two anti-helminths, albendazole and thiabendazole, scored highly and are known to coordinate copper ions, further validating the model's applicability.
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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.