Per- and polyfluoroalkyl substances (PFAS) are persistent environmental pollutants with diverse structures. To further advance the impact assessment and remediation technology for PFAS pollution, new approaches for identifying emerging PFAS are neces...
Metabolites play a crucial role in sustaining biological activities and are also a significant source of new drug development. Nuclear magnetic resonance (NMR) spectroscopy is one of the most important tools for identifying the structures of the meta...
Benchtop nuclear magnetic resonance (NMR) devices enable rapid on-site detection of new psychoactive substances (NPS) at customs or mobile checkpoints, addressing the urgent need for real-time screening in combating illicit drug trafficking. Benchtop...
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for analyzing complex mixtures due to its ability to manage matrix complexity, provide detailed molecular insights, and preserve sample integrity. In metabolomics, NMR enables the ident...
Journal of the American Chemical Society
Oct 22, 2025
Fragment-Based Drug Discovery (FBDD) is a powerful strategy used in the development of new therapeutics. Molecular fragments are screened against a target protein, where interactions are typically characterized by a low affinity. Nuclear Magnetic Res...
High-dimensional nuclear magnetic resonance (NMR) spectroscopy can assist in determining protein structure, but it requires time-consuming acquisition. Deep learning enables ultrafast reconstruction but is limited to spectra of up to three dimensions...
Journal of chemical information and modeling
Sep 17, 2025
The ability to predict log directly from spectral patterns marks a conceptual shift in cheminformatics. In this work, we demonstrate that H and C NMR spectra, computationally generated from molecular structures and transformed into machine learning-...
Computational methods have revolutionized NMR spectroscopy, driving significant advancements in structural biology and related fields. This review focuses on recent developments in quantum chemical and machine learning approaches for computational NM...
Sesame oil is often adulterated with cheaper oils, necessitating accurate authentication and quantification methods. This study investigates the performance of AI-based models using H NMR spectral data for edible oil classification and sesame oil qua...
Journal of chemical information and modeling
Aug 13, 2025
Nuclear magnetic resonance (NMR) spectroscopy is an indispensable tool for determining the structural characteristics of a molecule by analyzing its chemical shifts. A wealth of NMR spectra therefore exists and continues to amass on a daily basis, at...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.