AIMC Topic: Small Molecule Libraries

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Machine Learning-Assisted Iterative Screening for Efficient Detection of Drug Discovery Starting Points.

Journal of medicinal chemistry Jul 14, 2025
High-throughput screening (HTS) remains central to small molecule lead discovery, but increasing assay complexity challenges the screening of large compound libraries. While retrospective studies have assessed active-learning-guided screening, extens...
Humans Machine Learning High-Throughput Screening Assays Protein Kinase Inhibitors Small Molecule Libraries Drug Discovery Mass Spectrometry
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Measurement and prediction of small molecule retention by Gram-negative bacteria based on a large-scale LC/MS screen.

Scientific reports Jul 14, 2025
The challenge of assessing intracellular accumulation represents a major hurdle to the discovery of new antibiotics with Gram-negative activity. To address this, a high-throughput assay was developed to measure compound uptake and retention in Escher...
Gram-Negative Bacteria Machine Learning Anti-Bacterial Agents Escherichia coli Chromatography, Liquid Small Molecule Libraries Mass Spectrometry High-Throughput Screening Assays
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Temperature-Dependent Small-Molecule Solubility Prediction Using MoE-Enhanced Directed Message Passing Neural Networks.

Journal of chemical information and modeling Jul 10, 2025
Solubility prediction is crucial for drug development and materials science, yet existing models struggle with generalizability across diverse solvents and temperatures. This study develops a novel solubility prediction model, DMPNN-MoE, which integr...
Temperature Solubility Neural Networks, Computer Algorithms Solvents Small Molecule Libraries
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Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey.

Journal of chemical information and modeling Jul 9, 2025
In recent years, generative deep learning has emerged as a transformative approach in drug design, promising to explore the vast chemical space and generate novel molecules with desired biological properties. This perspective examines the challenges ...
Drug Design Drug Discovery Deep Learning Small Molecule Libraries Humans
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Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors.

Journal of chemical information and modeling Jul 4, 2025
In recent years, virtual screening of ultralarge (10) libraries of synthetically accessible compounds (uHTVS) became a popular approach in hit identification. With AI-assisted virtual screening workflows, such as Deep Docking, these protocols might b...
STAT5 Transcription Factor High-Throughput Screening Assays Small Molecule Libraries Molecular Docking Simulation Deep Learning STAT3 Transcription Factor Drug Evaluation, Preclinical User-Computer Interface Humans
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Evaluation of Small-Molecule Binding Site Prediction Methods on Membrane-Embedded Protein Interfaces.

Journal of chemical information and modeling Jul 2, 2025
Increasing structural and biophysical evidence suggests that many drug molecules bind to the protein-membrane interface region in membrane protein structures. An important starting point for drug discovery is the determination of a ligand's binding s...
Protein Binding Membrane Proteins Models, Molecular Small Molecule Libraries Ligands Binding Sites
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A genotype-to-drug diffusion model for generation of tailored anti-cancer small molecules.

Nature communications Jul 1, 2025
Despite advances in precision oncology, developing effective cancer therapeutics remains a significant challenge due to tumor heterogeneity and the limited availability of well-defined drug targets. Recent progress in generative artificial intelligen...
Small Molecule Libraries Genotype Triple Negative Breast Neoplasms Neoplasms Antineoplastic Agents Artificial Intelligence Humans Precision Medicine Female
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AffiGrapher: Contrastive Heterogeneous Graph Learning with Aromatic Virtual Nodes for RNA-Small Molecule Binding Affinity Prediction.

Journal of chemical information and modeling Jun 26, 2025
RNA molecules exhibit diverse structures and functions, making them promising drug targets. However, predicting RNA-small molecule binding affinity remains challenging due to limited experimental data and the structural variability introduced by mult...
Neural Networks, Computer Machine Learning Molecular Docking Simulation Small Molecule Libraries RNA Nucleic Acid Conformation
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Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments.

Journal of chemical information and modeling Jun 5, 2025
Small-molecule drugs play a critical role in cancer therapy by selectively targeting key signaling pathways that drive tumor growth. While deep learning models have advanced drug discovery, there remains a lack of generative frameworks for covalent ...
Agammaglobulinaemia Tyrosine Kinase Small Molecule Libraries Molecular Dynamics Simulation Drug Design Humans ErbB Receptors Ligands Deep Learning Molecular Docking Simulation Protein Kinase Inhibitors
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Explainable RNA-Small Molecule Binding Affinity Prediction Based on Multiview Enhancement Learning.

Journal of chemical information and modeling Jun 3, 2025
RNA has the potential to serve as a drug target, requiring RNA-small molecule binding affinity to screen potential drugs generally. However, accurately predicting RNA-small molecule binding affinity remains a highly challenging task. This study propo...
Deep Learning RNA Small Molecule Libraries
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