Journal of computer-aided molecular design
Nov 8, 2025
The overexpression or activation of C-terminal Src kinase (CSK) has been recognized as a pivotal factor in the progression of hepatocellular carcinoma (HCC), positioning CSK as a promising therapeutic target. Despite this potential, no CSK-specific i...
The detection of soluble arsenic in realgar and its preparations is crucial for toxicity evaluation. Therefore, surface-enhanced Raman spectroscopy (SERS) combined with machine learning was applied for the rapid detection of soluble As3+ in realgar a...
Heterogeneous Fenton-like catalysis holds significant promise for environmental remediation, yet conventional trial-and-error methodologies fail to capture the intrinsic structure-activity relationships in catalyst design. Herein, we present an integ...
Infrared spectroscopy enables rapid and non-destructive characterization of chemical and material properties, yet effective analysis typically requires workflows involving preprocessing, variable selection, and modeling. The construction and optimiza...
The rapid identification of arsenic speciation is critical for assessing its toxicity and guiding emergency response during water contamination events, yet it remains a significant challenge for current analytical methods. Herein, a novel machine lea...
Lupus nephritis (LN), a severe renal complication of systemic lupus erythematosus (SLE), results from immune abnormalities. Qingre Kasen granules (QS), which have chicory as the main ingredient, play a significant role in treating various inflammator...
Journal of chemical information and modeling
Nov 6, 2025
Drug repositioning accelerates therapeutic discovery, but existing computational methods are hampered by representation collapse, noisy supervision, and suboptimal negative sampling. To address these limitations, we introduce MGTAL-DR, a novel graph ...
Journal of chemical information and modeling
Nov 6, 2025
Inverse molecular design faces significant challenges due to vast chemical space and complex property requirements. While language models show promise for molecular generation, they struggle with validity, multi-property optimization, and structural ...
Journal of the American Heart Association
Nov 6, 2025
BACKGROUND: Artificial intelligence-guided quantitative computed tomography ischemia (AI-QCT) is a novel machine-learning method for predicting myocardial ischemia from coronary computed tomography angiography (CCTA). This observational cohort study ...
BACKGROUND: Amyotrophic lateral sclerosis (ALS) is a fatal neurodegenerative disease characterized by the interplay of genetic and environmental factors, and currently, there there is a lack of effective diagnostic or therapeutic strategies available...
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