ArticleJournal of cheminformatics2022
Machine learning approaches to optimize small-molecule inhibitors for RNA targeting.
Article in Journal of cheminformatics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- High-throughput identification of bacterial β-glucuronidase inhibitors using machine learning.Gut microbes · 2026Article
- Machine Learning for RNA-Targeting Drug Design.Journal of chemical information and modeling · 2026Review
- Distribution-preserved sampling (DPS) for smarter machine learning assisted ultra-large-scale virtual screening.RSC advances · 2026Article
- Identification of novel DYRK1A inhibitors as treatment options for alzheimer's disease through comprehensive in silico approaches.Scientific reports · 2025Article
- From Patterns to Pills: How Informatics Is Shaping Medicinal Chemistry.Pharmaceutics · 2025Article
- Harnessing Computational Approaches for RNA-Targeted Drug Discovery.RNA nanomed · 2024Article
- DeepRSMA: a cross-fusion-based deep learning method for RNA-small molecule binding affinity prediction.Bioinformatics (Oxford, England) · 2024Article
- An ensemble machine learning model generates a focused screening library for the identification of CDK8 inhibitors.Protein science : a publication of the Protein Society · 2024Article
- The Experimentalist's Guide to Machine Learning for Small Molecule Design.ACS applied bio materials · 2024Review
- Reliable method for predicting the binding affinity of RNA-small molecule interactions using machine learning.Briefings in bioinformatics · 2024Article
- MolOptimizer: A Molecular Optimization Toolkit for Fragment-Based Drug Design.Molecules (Basel, Switzerland) · 2024Article
- Advancements in small molecule drug design: A structural perspective.Drug discovery today · 2023Review
- Recent trends in RNA informatics: a review of machine learning and deep learning for RNA secondary structure prediction and RNA drug discovery.Briefings in bioinformatics · 2023Review
- Amplifying gene expression with RNA-targeted therapeutics.Nature reviews. Drug discovery · 2023Review
- Review
- Quantitative Structure-Activity Relationship (QSAR) Study Predicts Small-Molecule Binding to RNA Structure.Journal of medicinal chemistry · 2022Article
- Deep learning tools to accelerate antibiotic discovery.Expert opinion on drug discoveryReview
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
In the era of data science, data-driven algorithms have emerged as powerful platforms that can consolidate bioisosteric rules for preferential modifications on small molecules with a common molecular scaffold. Here we present complementary data-driven algorithms to minimize the search in chemical space for phenylthiazole-containing molecules that bind the RNA hairpin within the ribosomal peptidyl transferase center (PTC) of Mycobacterium tuberculosis. Our results indicate visual, geometrical, and chemical features that enhance the binding to the targeted RNA. Functional validation was conducted after synthesizing 10 small molecules pinpointed computationally. Four of the 10 were found to be potent inhibitors that target hairpin 91 in the ribosomal PTC of M. tuberculosis and, as a result, stop translation.
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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.