Journal of chemical information and modeling
Oct 12, 2025
Advances in machine learning (ML) offer significant potential to accelerate drug discovery. Although mathematical modeling and ML have become crucial in predicting drug-target interactions and properties, the complexity of chemical space and the "bla...
BACKGROUND: Depressive symptoms and multiple chronic diseases (MCDs) significantly contribute to the global disease burden among middle-aged and older adults, while few studies have considered the long-term dynamics of depressive symptoms or employed...
Ciprofloxacin (CFX) is a potent antibiotic for respiratory infections, but its poor solubility and high crystallinity limit its effectiveness in dry powder inhaler (DPI) delivery. Although soluble forms such as CFX hydrochloride are available, their ...
Conventional ozone (O) control typically targets nitrogen oxides (NO) and volatile organic compounds (VOCs), yet the role of nitrous acid (HONO) is often overlooked. Here, machine learning (ML)-derived HONO-NO reduction relationships in the real atmo...
Talk and Deteriorate refers to a clinical course where a patient is able to speak immediately after a traumatic brain injury but subsequently deteriorates in consciousness. Talk and Deteriorate outcomes are poor, and reliable prediction may help impr...
Mountainous roads pose unique challenges for controlling vehicular fine particulate number (PN) emissions, a critical pollutant impacting air quality and public health. This study integrates on-road testing with interpretable machine learning to anal...
Understanding vaccine hesitancy is a critical public health challenge, yet traditional statistical methods often fail to capture the complex drivers behind it. This study uses COVID-19 vaccine hesitancy in a rural population as a case study to demons...
BACKGROUND AND OBJECTIVES: Over half of all deaths after traumatic brain injury (TBI) follow the decision to withdraw life-sustaining therapy (WLST). Despite recent improvements in TBI mortality, rates of WLST have remained unchanged, potentially ref...
Catalytic ozonation is a widely used advanced oxidation process for treating refractory organic wastewater; yet, the variability in dissolved organic matter (DOM) composition complicates reaction mechanisms. A critical challenge lies in designing opt...
Aldehyde compounds are significantly associated with diabetes mellitus. The metabolic profile of aldehydes can enhance understanding of the mechanisms underlying development of diabetes. This study employed a pair of stable isotope labeling (SIL) rea...
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