Atherosclerosis (AS) is a complex cardiovascular disease associated with mitochondrial dysfunction (MD), which contributes to plaque formation and instability. This study explores the relationship and shared risk factors between the pathogenesis of A...
Accurate prediction of protein-peptide complex structures plays a critical role in structure-based drug design, including antibody design. Most peptide-docking benchmark studies were conducted using crystal structures of protein-peptide complexes; as...
The COVID-19 pandemic has initiated a global health emergency, with an exigent need for an effective cure. Progressively, drug repurposing is emerging as a promising solution for saving time, cost, and labor. However, the number of drug candidates th...
Kidney renal clear cell carcinoma (KIRC), a cancer characterized by substantial immune infiltration, exhibits limited sensitivity to conventional radiochemotherapy. Although immunotherapy has shown efficacy in some patients, its applicability is not ...
Journal of chemical information and modeling
May 26, 2025
Machine learning algorithms have played a fundamental role in the development of therapeutic antibodies by being trained on data sets of sequences and/or structures. However, structural data sets remain limited, especially those that include antibody...
Journal of chemical information and modeling
May 26, 2025
Physics-based docking methods have long been the cornerstone of structure-based virtual screening (VS). However, the emergence of machine learning (ML)-based docking approaches has opened new possibilities for enhancing VS technologies. In this study...
Dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) is implicated in several human diseases, including DYRK1A syndrome, cancer, and neurodegenerative disorders such as Alzheimer's disease, making it a relevant therapeutic target. I...
BACKGROUND: Ulcerative colitis (UC), a chronic relapsing-remitting inflammatory bowel disease. Recent studies have shown that lactylation modifications may be involved in metabolic-immune interactions in intestinal inflammation through epigenetic reg...
Journal of chemical theory and computation
May 13, 2025
The extensive conformational dynamics of partially disordered proteins hinders the efficiency of traditional in-silico structure-based drug discovery approaches due to the challenge of screening large chemical spaces of compounds, albeit with an exce...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.