Journal of computer-aided molecular design
Oct 6, 2025
Protein pockets, or small cavities on the protein surface, are critical sites for enzymatic catalysis, molecular recognition, and drug binding. Accurately identifying these pockets is crucial for understanding protein function and designing therapeut...
Journal of computer-aided molecular design
Oct 4, 2025
The traditional drug discovery process is often lengthy, costly, and characterized by a high failure rate. There is a pressing need for innovative strategies to optimize this process and improve the chances of identifying effective therapeutic candid...
Structure-based virtual screening approaches like molecular docking rely on accurately identifying and precisely calculating binding pockets to efficiently search for potential ligands. In this paper, we introduce GENEOnet, a machine learning model d...
This research employed integrated machine learning and bioinformatics approaches to identify umami-enhancing peptides from Flammulina filiformis, elucidate their mechanisms of umami augmentation, and validate their efficacy through sensory evaluation...
Aurora B, a subtype of Aurora kinases that functions as a serine/threonine kinase, playing a vital role in the process of mitosis, is often overexpressed in certain tumor cells leading to tumorigenesis and progression. Therefore, the development of s...
Journal of chemical information and modeling
Sep 26, 2025
The design of novel central nervous system (CNS) drugs presents formidable challenges due to the restrictive nature of the blood-brain barrier, which imposes stringent physicochemical requirements. Recent advances in deep learning, particularly Trans...
Journal of agricultural and food chemistry
Sep 26, 2025
Traditional chemical pesticides have raised significant environmental and health concerns, driving the pursuit of safer alternatives. Aphids, notorious for causing extensive agricultural damage and transmitting plant diseases, represent prime targets...
Journal of chemical information and modeling
Sep 25, 2025
Traf2-and Nck-interacting kinase (TNIK) has been implicated in fibrosis-associated signaling pathways and has recently emerged as a promising therapeutic target for idiopathic pulmonary fibrosis (IPF). In this study, we employed an integrated strateg...
Existing research indicates that bicalutamide and zoladex show significant potential in treating prostate cancer. However, in the clinical application of treating benign prostatic hyperplasia (BPH), it is limited due to relatively severe side effects...
CONTEXT: Sphingosine kinase 1 (SphK1) is a sphingosine kinase that can catalyze the phosphorylation of sphingosine to generate sphingosine-1-phosphate. The J-type channel of SPHK1 plays an important role in processes such as cell signaling. Therefore...
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