Journal of chemical information and modeling
Jan 7, 2025
Predicting protein-protein interaction (PPI) binding affinities in unseen protein complex clusters is essential for elucidating complex protein interactions and for the targeted screening of peptide- or protein-based drugs. We introduce MCGLPPI++, a ...
Journal of chemical information and modeling
Jan 7, 2025
Machine learning (ML) is a powerful tool for the automated data analysis of molecular dynamics (MD) simulations. Recent studies showed that ML models can be used to identify protein-ligand unbinding pathways and understand the underlying mechanism. T...
Polymers are widely produced and contribute significantly to environmental pollution due to their low recycling rates and persistence in natural environments. Biodegradable polymers, while promising for reducing environmental impact, account for less...
Machine learning (ML) is expected to bring new insights into the impact of organic structures on the reaction mechanisms in reactive oxygen species oxidation. However, understanding the underlying chemical mechanisms still faces challenges due to the...
Wheat is a globally cultivated cereal crop with substantial protein content present in its seeds. This research aimed to develop robust methods for predicting seed protein concentration in wheat seeds using bench-top hyperspectral imaging in the visi...
Artificial Intelligence (AI) and AI-driven technologies are transforming industries across the board, with the pharmaceutical sector emerging as a frontrunner beneficiary. This article explores the growing impact of AI and Machine Learning (ML) withi...
Late-onset depression (LOD) refers to depression that newly appears in elderly individuals without prior depression episodes. Predicting future depression is crucial for mitigating the risk of major depression in prospective patients. This study aims...
It is feasible to predict delayed cerebral ischemia (DCI) after aneurysmal subarachnoid hemorrhage (aSAH) using Artificial intelligence (AI) algorithms, which may offer significant improvements in early diagnosis and patient management. This systemat...
With the growing global challenge of drug abuse, there is an urgent need for rapid, accurate, and cost-effective drug detection methods. This study introduces an innovative approach to drug abuse screening by quickly detecting ephedrine (EPH) in tear...
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