Journal of chemical information and modeling
Dec 31, 2025
Drug repositioning (DR) reduces the risks and costs of drug development by identifying new uses for approved drugs. The rapid growth of artificial intelligence (AI) has led to many computational models. However, without effective integration, excess ...
Medical oncology (Northwood, London, England)
Dec 26, 2025
Multidrug resistance (MDR) still constitutes a significant barrier to the effective treatment of lung cancer and makes a significant contribution to the poor clinical results. MDR is explained by a set of mechanisms; increase of drug efflux, metaboli...
Journal of chemical information and modeling
Dec 17, 2025
Accurate prediction of microbe-drug associations (MDAs) is vital for guiding antimicrobial therapy and accelerating drug repositioning. Although experimental validation remains the gold standard, it is costly and time-consuming. Existing models, ofte...
Alzheimer's disease (AD) is the most dominant and prevalent form of dementia. The therapeutic agents for AD are not sufficient. Drug repurposing (i.e., also called drug repositioning or therapeutic switching of drugs) could contribute to adding novel...
Journal of chemical information and modeling
Dec 8, 2025
The drug discovery process is inherently lengthy, complex, and costly, with high attrition rates driven by safety concerns, limited efficacy, and regulatory barriers. AI-driven computational methods have become crucial in accelerating this process by...
European journal of medicinal chemistry
Nov 6, 2025
Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer with limited treatment options. Wee1 kinase, a critical regulator of the G2/M checkpoint and DNA replication, is a promising therapeutic target. However, dose dependent as...
Journal of chemical information and modeling
Nov 6, 2025
Drug repositioning accelerates therapeutic discovery, but existing computational methods are hampered by representation collapse, noisy supervision, and suboptimal negative sampling. To address these limitations, we introduce MGTAL-DR, a novel graph ...
Journal of computer-aided molecular design
Oct 28, 2025
Drug repositioning (DR) is a highly promising research strategy aimed at discovering new therapeutic indications for existing drugs. Current computational DR methods have become effective tools for uncovering drug-disease associations, yet they suffe...
Journal of chemical information and modeling
Oct 9, 2025
Drug-Target Interaction (DTI) prediction is an indispensable process in drug repositioning. Wet-lab experiments for potential DTI identification are reliable but expensive, labor-intensive, and time-consuming. Deep learning demonstrates the superior ...
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