Drug-target interaction (DTI) is paramount in drug discovery and repurposing, which involves screening for effective candidate drugs by targeting specific proteins. Existing methods often focus on one or two representations of drugs or targets, and l...
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences
Jun 20, 2025
Toll-like receptor 7 (TLR7) is crucial in the innate immune response, responsible for recognizing single-stranded RNA from external pathogens and initiating the production of inflammatory cytokines and type I interferons. Despite the potential therap...
Galectin-3 (Gal-3) has emerged as a critical regulator of neuroinflammation and a promising therapeutic target for Alzheimer's disease (AD). Nevertheless, the development of brain-penetrant small-molecule Gal-3 inhibitors poses a significant challeng...
Physical chemistry chemical physics : PCCP
Jun 18, 2025
Molecular dynamics (MD) simulation is an important tool and has a wide range of applications in many scientific fields, including drug discovery. Herein, focusing on drug discovery, the early compound discovery stage in particular, we discuss some of...
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...
Journal of chemical information and modeling
Jun 17, 2025
Accurate prediction of drug-protein interactions is crucial for drug discovery. Due to the bottleneck of traditional scoring functions, many machine learning scoring functions (MLSFs) have been proposed for structure-based drug screening. However, ex...
The journal of physical chemistry letters
Jun 16, 2025
Atomic charge is crucial in drug design for analyzing reactive sites and interactions between ligands and targets. While quantum mechanical methods offer high accuracy, they are generally computationally costly. Conversely, empirical approaches, whil...
OBJECTIVE: Alzheimer's disease poses a significant threat to human health. Currenttherapeutic medicines, while alleviate symptoms, fail to reverse the disease progression or reduce its harmful effects, and exhibit toxicity and side effects such as ga...
GluN3A-containing NMDA receptors have recently emerged as promising therapeutic targets for neurological disorders. However, discovering potent modulators remains a significant challenge, primarily due to the limitations of traditional high-throughpu...
The nexus of quantum computing and machine learning─quantum machine learning─offers the potential for significant advancements in chemistry. This Review specifically explores the potential of quantum neural networks on gate-based quantum computers wi...
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