Environmental-friendly fluorocarbon insulating gases have emerged as the preferred substitutes for SF due to their low global warming potential (GWP) and excellent insulation properties. However, current gases face challenges in meeting multiple perf...
A topological index is a numerical value derived from the structure of a molecule or graph that provides useful information about the molecule's physical, chemical, or biological properties. These indices are especially important in chemo-informatics...
Journal of computer-aided molecular design
Jul 8, 2025
Mutations in isocitrate dehydrogenase 1 (IDH1) have been widely observed in various tumors, such as gliomas and acute myeloid leukemia, and therefore has become one of the current research focal points. Therefore, it is crucial to find inhibitors tha...
Journal of computer-aided molecular design
Jul 6, 2025
The PI3K/Akt pathway plays a crucial role in regulating a broad network of proteins involved in the proliferation of HER2-positive breast cancer. The ethyl acetate fraction of Vernonia amygdalina, which contains cardiac glycosides, has been shown to ...
Biochemical and biophysical research communications
Jun 28, 2025
SARS-CoV-2 infection is highly contagious, prompting the World Health Organization to classify it as a global public health emergency. The virus has numerous potential hosts, which complicates efforts for effective prevention, diagnosis, and treatmen...
Emulsifiers maintain the stability of emulsions, and milk protein-formed emulsions are unstable. Hence, efficient ways to screen food-derived compounds need to be identified. This study combined molecular descriptors with machine learning algorithms ...
Journal of agricultural and food chemistry
Jun 9, 2025
Due to the extensive residues of phenylurea herbicides (PUHs) in the environment, it is important for the ecological risk assessment of PUHs to determine their environmental risk limits and identify the high-risk PUHs. This study derived the environm...
(Fluoro)quinolones (FQs) pose significant threats to public health due to their widespread use and persistence in food and water sources. Given the extensive variety of FQs, testing each compound individually is prohibitively expensive and time-consu...
Journal of chemical information and modeling
Jun 5, 2025
Determining accurate drug dissolution processes in the gastrointestinal tract is critical in drug discovery as dissolution profiles provide essential information for estimating the bioavailability of orally administered drugs. While various methods h...
The application of Machine Learning has become a revolutionary instrument in the domain of pharmaceutical research. Machine learning enables the modelling of Quantitative Structure Property Relationship, a crucial task in forecasting the physiochemic...
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