AIMC Topic: Small Molecule Libraries

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Predicting Antimicrobial Class Specificity of Small Molecules Using Machine Learning.

Journal of chemical information and modeling Feb 23, 2025
While the useful armory of antibiotic drugs is continually depleted due to the emergence of drug-resistant pathogens, the development of novel therapeutics has also slowed down. In the era of advanced computational methods, approaches like machine le...
Anti-Bacterial Agents Anti-Infective Agents Machine Learning Bacteria Small Molecule Libraries Drug Discovery Microbial Sensitivity Tests
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Identifying RNA-small Molecule Binding Sites Using Geometric Deep Learning with Language Models.

Journal of molecular biology Feb 15, 2025
RNAs are emerging as promising therapeutic targets, yet identifying small molecules that bind to them remains a significant challenge in drug discovery. This underscores the crucial role of computational modeling in predicting RNA-small molecule bind...
Drug Discovery Nucleic Acid Conformation Binding Sites Models, Molecular Small Molecule Libraries Deep Learning RNA Computational Biology
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Discovery of TRPV4-Targeting Small Molecules with Anti-Influenza Effects Through Machine Learning and Experimental Validation.

International journal of molecular sciences Feb 6, 2025
Transient receptor potential vanilloid 4 (TRPV4) is a calcium-permeable cation channel critical for maintaining intracellular Ca homeostasis and is essential in regulating immune responses, metabolic processes, and signal transduction. Recent studies...
Drug Discovery Influenza A virus TRPV Cation Channels Humans Animals Machine Learning Molecular Docking Simulation Influenza, Human Antiviral Agents Small Molecule Libraries Mice Orthomyxoviridae Infections
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The prediction of RNA-small-molecule ligand binding affinity based on geometric deep learning.

Computational biology and chemistry Jan 29, 2025
Small molecule-targeted RNA is an emerging technology that plays a pivotal role in drug discovery and inhibitor design, with widespread applications in disease treatment. Consequently, predicting RNA-small-molecule ligand interactions is crucial. Wit...
Binding Sites Deep Learning Ligands Small Molecule Libraries RNA
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Deep Learning of CYP450 Binding of Small Molecules by Quantum Information.

Journal of chemical information and modeling Jan 27, 2025
Drug-drug interaction can lead to diminished therapeutic effects or increased toxicity, posing significant risks, especially in polypharmacy, and cytochrome P450 plays an indispensable role in this interaction. Cytochrome P450, responsible for the me...
Protein Binding Drug Interactions Humans Deep Learning Small Molecule Libraries Cytochrome P-450 CYP1A2 Quantum Theory Cytochrome P-450 Enzyme System
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Applications of Machine Learning Approaches for the Discovery of SARS-CoV-2 PLpro Inhibitors.

Journal of chemical information and modeling Jan 16, 2025
The global impact of SARS-CoV-2 highlights the need for treatments beyond vaccination, given the limited availability of effective medications. While Pfizer introduced , an FDA-approved antiviral targeting the SARS-CoV-2 main protease (Mpro), this st...
Antiviral Agents COVID-19 Drug Treatment Protease Inhibitors Small Molecule Libraries High-Throughput Screening Assays Molecular Docking Simulation Humans Drug Discovery Machine Learning SARS-CoV-2 Coronavirus 3C Proteases Coronavirus Papain-Like Proteases
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MDFGNN-SMMA: prediction of potential small molecule-miRNA associations based on multi-source data fusion and graph neural networks.

BMC bioinformatics Jan 13, 2025
BACKGROUND: MicroRNAs (miRNAs) are pivotal in the initiation and progression of complex human diseases and have been identified as targets for small molecule (SM) drugs. However, the expensive and time-intensive characteristics of conventional experi...
Graph Neural Networks MicroRNAs Small Molecule Libraries Deep Learning Computational Biology Humans Neural Networks, Computer
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Progress of machine learning in the application of small molecule druggability prediction.

European journal of medicinal chemistry Jan 10, 2025
Machine learning (ML) has become an important tool for predicting the pharmaceutical properties of small molecules. Recent advancements in ML algorithms enable the rapid and accurate evaluation of solubility, activity, toxicity, pharmacokinetics, and...
Molecular Structure Pharmaceutical Preparations Small Molecule Libraries Humans Machine Learning Drug Discovery
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Coverage bias in small molecule machine learning.

Nature communications Jan 9, 2025
Small molecule machine learning aims to predict chemical, biochemical, or biological properties from molecular structures, with applications such as toxicity prediction, ligand binding, and pharmacokinetics. A recent trend is developing end-to-end mo...
Small Molecule Libraries Machine Learning Molecular Structure Ligands Algorithms
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Interpretable Deep-Learning p Prediction for Small Molecule Drugs via Atomic Sensitivity Analysis.

Journal of chemical information and modeling Dec 30, 2024
Machine learning (ML) models now play a crucial role in predicting properties essential to drug development, such as a drug's logscale acid-dissociation constant (p). Despite recent architectural advances, these models often generalize poorly to nove...
Pharmaceutical Preparations Neural Networks, Computer Small Molecule Libraries Deep Learning
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