Machine learning (ML) techniques have become powerful tools in both industrial and academic settings. Their ability to facilitate analysis of complex data and generation of predictive insights is transforming how scientific problems are approached ac...
Mendelian randomization (MR) enables the estimation of causal effects while controlling for unmeasured confounding factors. However, traditional MR's reliance on strong parametric assumptions can introduce bias if these are violated. We describe a ma...
Journal of the American Society for Mass Spectrometry
Jun 4, 2025
In nontargeted spatial metabolomics, accurate annotation is crucial for understanding metabolites' biological roles and spatial patterns. MS mass spectrometry imaging (MSI) coverage is often incomplete or nonexistent, resulting in many unknown featur...
Journal of the American Society for Mass Spectrometry
Jun 4, 2025
Hydroxyl radical protein footprinting (HRPF) coupled with mass spectrometry yields information about residue solvent exposure and protein topology. However, data from these experiments are sparse and require computational interpretation to generate u...
Central nervous system (CNS) drugs have the highest clinical attrition, often due to CNS-related toxicities such as drug-induced seizures (DIS). Early prediction of DIS risk could reduce failure rates and optimize drug development by prioritizing tes...
Journal of the American Society for Mass Spectrometry
Jun 4, 2025
Early recognition of septic shock is crucial for improving clinical management and patient outcomes, especially in the emergency department (ED). This study conducted serum metabolomic profiling on ED patients diagnosed with septic shock (n = 32) and...
Organophosphate esters (OPEs) have emerged as a significant environmental concern due to their widespread occurrence and potential human health risks. The presence of OPEs in human blood suggests direct interactions with hematological components, whi...
Real-time water quality risk management in wastewater treatment plants (WWTPs) requires extensive data, and data sharing is still just a slogan due to data privacy issues. Here we show an adaptive water system federated averaging (AWSFA) framework ba...
MOTIVATION: Allostery, the process by which binding at one site perturbs a distant site, is being rendered as a key focus in the field of drug development with its substantial impact on protein function. The identification of allosteric pockets (site...
Recent research has increasingly focused on using machine learning for covariate selection in population pharmacokinetics (PPK) analysis. However, few studies have explored the prediction of plasma concentration profiles of drugs using nonlinear mixe...
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