Esophageal cancer (ESCA) is a significant malignancy with rising global incidence rates and considerable impacts on patient survival and quality of life. Current diagnostic and therapeutic strategies face limitations, necessitating research into its ...
BACKGROUND: Staphylococcus aureus and Staphylococcus epidermidis are tenacious pathogens that cause toxic shock syndrome. Accessory gene regulator (Agr) of Staphylococcus sp. controls the expression of multiple genes that encode virulence properties....
Target identification in natural products plays a critical role in the development of innovative drugs. Bufalin, a compound derived from traditional medicines, has shown promising anti-cancer activity; however, its precise molecular mechanism of acti...
Journal of chemical information and modeling
Aug 21, 2025
The transient receptor potential vanilloid 1 (TRPV1) ion channel is a key mediator of pain and inflammation, making it a crucial target for developing new analgesics. Despite progress in understanding TRPV1's role, novel modulators that effectively i...
Osteonecrosis of the femoral head (ONFH) is a debilitating condition frequently associated with dysregulation in lipid metabolism. The objective of this study was to identify potential biomarkers for ONFH through various analytical methods and experi...
RESEARCH PURPOSE: This study proposes MMFi-DPBML, a deep learning framework that in-tegrates multi-molecular fingerprint features for predicting ingredient-target interactions (ITIs) in traditional Chinese medicine (TCM). By capturing di-verse struct...
In food field, both identification of umami peptides and their sensory evaluation are limited by low efficiency of traditional methods and subjectivity of human-based assessments. To overcome these issues, Umami-Transformer was developed by integrati...
Antioxidant peptides derived from dietary proteins positively impact human health due to their high activity and safety. In this study, a database of 76,343 peptides was constructed via in silico hydrolysis of 29 dietary proteins. A novel antioxidant...
Journal of chemical information and modeling
Aug 5, 2025
The use of artificial intelligence (AI) is increasingly integral to the drug-discovery process, and among AI-driven methodologies, deep generative models stand out as one of the most promising approaches for hit identification and optimization. Here,...
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Aug 2, 2025
Despite therapeutic advancements, metastatic and nonmetastatic castration-resistant prostate cancer (mCRPC and nmCRPC) remain incurable due to drug resistance, partly due to Androgen receptor (AR) gene abnormalities and splice variants. An Augmented ...
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