International journal of molecular sciences
May 20, 2025
Centrilobular hepatocyte hypertrophy is frequently observed in animal studies for chemical safety assessment. Although its toxicological significance and precise mechanism remain unknown, it is considered an adaptive response resulting from the induc...
International journal of molecular sciences
May 19, 2025
Molecular optimization plays a pivotal role in many domains since it holds promise for improving the properties of lead molecules. The advent of artificial intelligence (AI)-driven molecular optimization has revolutionized lead optimization workflows...
International journal of molecular sciences
May 19, 2025
Antibody-drug conjugates (ADCs) are promising cancer therapeutics, but optimizing their cytotoxic payloads remains challenging. We present DumplingGNN, a novel hybrid Graph Neural Network architecture for predicting ADC payload activity and toxicity....
International journal of molecular sciences
May 14, 2025
Cryptic sites, which are transient binding sites that emerge through protein conformational changes upon ligand binding, are valuable targets for drug discovery, particularly for allosteric modulators. However, identifying these sites remains challen...
International journal of molecular sciences
May 14, 2025
The management of nasopharyngeal cancer (NPC) is rapidly evolving, with immune checkpoint inhibitors emerging as a prominent treatment approach. However, drug development targeting specific molecular and cellular abnormalities in NPC has slowed. Rece...
International journal of molecular sciences
May 14, 2025
Lung adenocarcinoma (LUAD) is a leading cause of cancer-related mortality, with heme metabolism playing a critical role in tumor progression and treatment resistance. This study investigates the clinical implications of heme metabolism in LUAD, focus...
International journal of molecular sciences
May 13, 2025
Lung cancer remains the leading cause of cancer-related mortality worldwide, with early detection critical for improving survival rates, yet conventional methods like CT scans often yield high false-positive rates. This study introduces M-GNN, a grap...
International journal of molecular sciences
May 8, 2025
Glaucoma is a leading cause of irreversible blindness, with challenges persisting in early diagnosis, disease progression, and surgical outcome prediction. Recent advances in artificial intelligence have enabled significant progress by extracting cli...
International journal of molecular sciences
May 7, 2025
Parkinson's disease (PD) is a complex neurodegenerative disorder lacking effective disease-modifying treatments. In this study, we integrated large-scale protein-protein interaction networks with a multi-modal graph neural network (GNN) to identify a...
International journal of molecular sciences
May 7, 2025
Sepsis is a life-threatening condition driven by dysregulated immune responses, resulting in organ dysfunction and high mortality rates. Identifying key genes and pathways involved in sepsis progression is crucial for improving diagnostic and therape...