PURPOSE: Nitrofurantoin (NITRO), a long-standing antibiotic to treat urinary tract infections, is activated by Nitro reductases. This activation mechanism has led to its exploration for repositioning applications in controlling and treating breast ca...
Artificial Intelligence (AI) and Machine Learning (ML) are transforming drug discovery by overcoming traditional challenges like high costs, time-consuming, and frequent failures. AI-driven approaches streamline key phases, including target identific...
The evaluation of drug-gene-disease interactions is key for the identification of drugs effective against disease. However, at present, drugs that are effective against genes that are critical for disease are difficult to identify. Following a diseas...
The outbreak of emerging acute viral diseases urgently requires the acceleration of specialized antiviral drug development, thus widely adopting phenotypic screening as a strategy for drug repurposing in antiviral research. However, traditional pheno...
Alzheimer's Disease (AD) significantly aggravates human dignity and quality of life. While newly approved amyloid immunotherapy has been reported, effective AD drugs remain to be identified. Here, we propose a novel AI-driven drug-repurposing method,...
Journal of chemical information and modeling
39812134
Accurate prediction of drug-target interactions (DTIs) is pivotal for accelerating the processes of drug discovery and drug repurposing. MVCL-DTI, a novel model leveraging heterogeneous graphs for predicting DTIs, tackles the challenge of synthesizin...
Tyrosine-protein kinase Src plays a key role in cell proliferation and growth under favorable conditions, but its overexpression and genetic mutations can lead to the progression of various inflammatory diseases. Due to the specificity and selectivit...
Journal of chemical information and modeling
39761993
Morphological profiling has recently demonstrated remarkable potential for identifying the biological activities of small molecules. Alongside the fully supervised and self-supervised machine learning methods recently proposed for bioactivity predict...
Parkinson's disease (PD) is one of the most incapacitating neurodegenerative diseases (NDDs). PD is the second most common NDD worldwide which affects approximately 1-2 percent of people over 65 years. It is an attractive pursuit for artificial intel...
The integration of drug molecular representations into predictive models for Drug Response Prediction (DRP) is a standard procedure in pharmaceutical research and development. However, the comparative effectiveness of combining these representations ...