Phenolic pollutants pose a great threat to human health due to high toxicity, whereas existing methods are difficult to achieve the rapid recognition of multiple phenolic pollutants. In this study, we developed a novel machine learning-assisted senso...
Alzheimer's disease (AD) is a multifactorial neurological disorder accounting for the cognitive decline in the patients. The disease is linked to numerous pathological factors including hyperactivation of acetylcholinesterase (AChE) and monoamine oxi...
Journal of computer-aided molecular design
Jul 13, 2025
Identifying orthosteric binding sites and predicting small molecule affinities remains a key challenge in virtual screening. While blind docking explores the entire protein surface, its precision is hindered by the vast search space. Cavity detection...
Journal of computer-aided molecular design
Jul 8, 2025
Mutations in isocitrate dehydrogenase 1 (IDH1) have been widely observed in various tumors, such as gliomas and acute myeloid leukemia, and therefore has become one of the current research focal points. Therefore, it is crucial to find inhibitors tha...
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...
Journal of chemical information and modeling
Jul 2, 2025
Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecular fingerprints or graph representations, they critically overlook th...
BACKGROUND: Dipeptidyl peptidase-4 (DPP4) is considered a crucial enzyme in type 2 diabetes (T2D) treatment, targeted by inhibitors due to its role in cleaving glucagon-like peptide-1 (GLP-1). In this study, a novel DPP4 inhibitor screening strategy ...
Journal of chemical information and modeling
Jun 30, 2025
Estrogen-related receptor α (ERRα) is considered a promising target for the treatment of cancer and metabolic diseases. The development of comprehensive predictive models for ERRα binders, antagonists, and agonists is of significant importance. In th...
BACKGROUND: The activation of free fatty acid receptor 4 (FFAR4) enhances insulin sensitivity and glucose uptake while mitigating inflammation. It is a promising therapeutic approach for managing type 2 diabetes mellitus (T2DM).
The discovery of active compounds for novel, underexplored targets is essential for advancing innovative therapeutics across a wide range of diseases. Recent advancements in artificial intelligence (AI) are revolutionizing active compound discovery b...
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