AIMC Topic: Machine Learning

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PyaiVS unifies AI workflows to accelerate ligand discovery and yields ABCG2 inhibitors.

European journal of medicinal chemistry Sep 17, 2025
Developing optimized AI models for virtual screening requires coordinated selection of algorithms, molecular representations, and data splitting strategies, yet lacks integrated tools. We present PyaiVS, a Python package that integrates nine machine ...
Ligands ATP Binding Cassette Transporter, Subfamily G, Member 2 Antineoplastic Agents Dose-Response Relationship, Drug Neoplasm Proteins Structure-Activity Relationship Molecular Structure Workflow Machine Learning Molecular Docking Simulation Drug Discovery Humans
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From biosensing to perception: Collaborative few-shot learning for explainable digital biomarker identification in high-dimensional biomedical spectra.

Biosensors & bioelectronics Sep 17, 2025
The application of in vitro diagnostic biosensors for early cancer detection remains challenging due to the insufficient representation by a few molecular biomarkers. Digital biomarkers promise comprehensive disease phenotyping but face constraints o...
Machine Learning Algorithms Biomarkers Humans Biosensing Techniques Spectrum Analysis, Raman Early Detection of Cancer Biomarkers, Tumor Liver Neoplasms Carcinoma, Hepatocellular
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Identification and predictive machine learning model construction of gut microbiota associated with carcinoembryonic antigens in colorectal cancer.

mSphere Sep 17, 2025
UNLABELLED: Carcinoembryonic antigen (CEA) is a critical colorectal cancer (CRC) biomarker, but its mechanistic link to gut microbiota remains unclear. This study characterized gut microbiota differences between high-CEA (H-CEA) and low-CEA (L-CEA) C...
Gastrointestinal Microbiome RNA, Ribosomal, 16S Carcinoembryonic Antigen Feces Bacteria Ruminococcus Female Aged Colorectal Neoplasms Biomarkers, Tumor Male Middle Aged Humans Machine Learning
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From NMR to AI: Fusing H and C Representations for Enhanced QSPR Modeling.

Journal of chemical information and modeling Sep 17, 2025
The ability to predict log  directly from spectral patterns marks a conceptual shift in cheminformatics. In this work, we demonstrate that H and C NMR spectra, computationally generated from molecular structures and transformed into machine learning-...
Carbon Isotopes Quantitative Structure-Activity Relationship Magnetic Resonance Spectroscopy Machine Learning
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Improving the Reliability of Molecular String Representations for Generative Chemistry.

Journal of chemical information and modeling Sep 17, 2025
Generative modeling for chemistry has advanced rapidly in recent years, but this surge in popularity raises a foundational question: which molecular representation is best suited for modern machine learning models? Despite not being designed for gene...
Machine Learning Reproducibility of Results
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Integrating Machine Learning into Free Energy Perturbation Workflows.

Journal of chemical information and modeling Sep 17, 2025
Free energy perturbation (FEP) methods are among the most accurate tools in structure-based drug design for predicting protein-ligand binding affinities. However, their adoption remains limited due to high computational demands and complex setup proc...
Workflow Drug Design Ligands Drug Discovery Humans Thermodynamics Proteins Machine Learning
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MVSL-DSF: Multiview Subspace Representation Learning and Cross-Modal Feature Dynamic Aggregation for Enhanced Drug Side Effect Frequency Prediction.

Journal of chemical information and modeling Sep 17, 2025
Drug side effects increase morbidity and mortality in the relevant medical fields. Assessing the frequency of drug side effects is crucial for drug development and risk-effect analysis. Most current research approaches focus on modeling heterogeneous...
Humans Neural Networks, Computer Machine Learning Drug-Related Side Effects and Adverse Reactions
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Differentiating Gastric Cancers from Acid Peptic Diseases through Integrative Targeted Proteomics and Machine Learning Approaches.

Journal of proteome research Sep 17, 2025
Gastric cancers (GCs) are often diagnosed in advanced stages owing to nonspecific early symptoms resembling Acid Peptic Diseases (APDs). Despite recent efforts, a simple, liquid biopsy-based multiprotein panel prediagnostic assay capable of different...
Male Humans Insulin-Like Growth Factor Binding Protein 2 Middle Aged Mass Spectrometry Stomach Neoplasms Machine Learning Proteomics Diagnosis, Differential Biomarkers, Tumor Female Serum Amyloid A Protein
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How musicality enhances top-down and bottom-up selective attention: Insights from precise separation of simultaneous neural responses.

Science advances Sep 17, 2025
Natural environments typically contain a blend of simultaneous sounds. A substantial challenge in neuroscience is identifying specific neural signals corresponding to each sound and analyzing them separately. Combining frequency tagging and machine l...
Attention Acoustic Stimulation Music Auditory Perception Magnetoencephalography Adult Male Brain Mapping Female Young Adult Humans Machine Learning
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Metabolomic profiling and machine learning-based biomarker identification for oligoasthenozoospermia.

Metabolomics : Official journal of the Metabolomic Society Sep 17, 2025
INTRODUCTION AND OBJECTIVES: Oligoasthenozoospermia, characterized by a low sperm count and impaired progressive motility, significantly contributes to male infertility. This study examines the metabolic disparities between individuals with oligoasth...
Humans Support Vector Machine Adult Metabolomics Machine Learning Chromatography, High Pressure Liquid Male Biomarkers Oligospermia Case-Control Studies Asthenozoospermia
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