Journal of chemical information and modeling
May 29, 2025
The self-aggregation of amyloid-β (Aβ) into fibrils is a hallmark of Alzheimer's disease (AD). Inhibition of Aβ aggregation with small molecule compounds represents a promising therapeutic strategy for AD. However, designing effective ligands is chal...
Journal of chemical information and modeling
May 22, 2025
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that achieved by conventional docking of smaller million-sized compound librarie...
Artificial intelligence (AI) is reshaping preclinical drug research offering innovative alternatives to traditional animal testing. Advanced techniques, including machine learning (ML), deep learning (DL), AI-powered digital twins (DTs), and AI-enhan...
Receptor-interacting protein kinase 1 (RIPK1) serves as a critical mediator of cell necroptosis and represents a promising therapeutic target for various human neurodegenerative diseases and inflammatory diseases. Nonetheless, the RIPK1 inhibitors cu...
Focal adhesion kinase (FAK) is a critical drug target implicated in various disease pathways, including hematological malignancies and breast cancer. Therefore, identifying FAK inhibitors with novel scaffolds could offer new opportunities for develop...
Deciphering the complex relationships between cellular morphology and phenotypic manifestations is crucial for understanding cell behavior, particularly in the context of neuropathological states. Despite its importance, the application of advanced i...
Neuraminidase (NA) is an essential enzyme located at the outer layer of the influenza virus and plays a key role in the release of virions from infected cells. The rising incidence of global epidemics has made the urgent need for effective antiviral ...
G protein-coupled receptors (GPCRs) remain a focal point of research due to their critical roles in cell signaling and their prominence as drug targets. However, directly linking drug efficacy to the receptor-mediated activation of specific intracell...
BACKGROUND: High altitude pulmonary edema (HAPE) poses a significant medical challenge to individuals ascending rapidly to high altitudes. Hypoxia-induced cellular morphological changes in the alveolar-capillary barrier such as mitochondrial structur...
Identifying new anti-seizure medications (ASMs) is difficult due to limitations in animal-based assays. Zebrafish (Danio rerio) serve as a model for chemical and genetic seizures, but current methods for detecting anti-seizure responses are limited b...
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