Journal of chemical information and modeling
Nov 17, 2025
Prediction of the elution order of close structural analogs and isomers is a critical step in plant metabolites dereplication. The application of machine learning (ML) is an efficient approach to automate peak annotation by implementing structure-ret...
BACKGROUND: Three-vessel coronary artery disease (TVD) is a severe subtype of coronary heart disease, strongly associated with inflammation and metabolic dysfunction. The C-reactive protein-triglyceride glucose index (CTI), an integrated measure of i...
BACKGROUND: Accurate prediction of pregnancy outcomes in assisted reproductive technology (ART) remains a clinical challenge due to the complexity and heterogeneity of IVF/ICSI cycles. Existing models often focus on isolated treatment stages and rely...
BACKGROUND: This study sought to identify critical body composition characteristics associated with surgical difficulty in Laparoscopic Total Mesorectal Excision (LaTME) and to develop and validate an interpretable machine learning model using body c...
Hypertension remains a critical global public health challenge, with its complex etiology poorly captured by traditional linear models, especially regarding macro-level structural and gender-specific drivers. To address this, we employed an interpret...
Diverse machine learning methods promise to forecast gene expression changes in response to novel genetic perturbations. However, these methods' accuracy is not well characterized. We created a benchmarking platform that combines a panel of 11 large-...
BACKGROUND: Fetal growth restriction (FGR) contributes to over 30% of late-pregnancy stillbirth, yet its diagnosis is challenging because current methods rely on indirect surrogate markers (estimated fetal weight and umbilical artery) that often fail...
Dioxin-like pollutants, especially 2,3,7,8-Tetrachlorodibenzo-p-dioxin, are recognized human carcinogens. Retrospective studies suggest a link between dioxins and soft tissue sarcomas, including liposarcoma, but mechanisms remain unclear. This study ...
Chronic diseases are highly prevalent among older adults and may be associated with their ability to achieve successful aging, which encompasses five key components: absence of major chronic diseases, freedom from disability, high cognitive function,...
Pneumonia is a severe respiratory ailment that may be caused by viruses, fungus, and bacteria. Pneumonia causes the accumulation of water, purulent material, or other fluids in the air sacs (alveoli) of the lungs. A delay in the identification of pne...
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