Computation of hypervolume under ROC manifold (HUM) is necessary to evaluate biomarkers for their capability to discriminate among multiple disease types or diagnostic groups. However the original definition of HUM involves multiple integration and thus a medical investigation for multi-class receiver operating characteristic (ROC) analysis could suffer from huge computational cost when the formula is implemented naively. We introduce a novel graph-based approach to compute HUM efficiently in this article. The computational method avoids the time-consuming multiple summation when sample size or the number of categories is large. We conduct extensive simulation studies to demonstrate the improvement of our method over existing R packages. We apply our method to two real biomedical data sets to illustrate its application.
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http://dx.doi.org/10.1002/sim.9646 | DOI Listing |
Acta Physiol (Oxf)
February 2025
Department of Biological Sciences, University of Alberta, Edmonton, Alberta, Canada.
Purpose: Homoarginine (hArg) is an arginine metabolite that has been known for years, but its physiological role in the body remains poorly understood. For instance, it is well known that high hArg concentrations in the blood are protective against several disease states, yet the mechanisms behind these health benefits are unclear. This review compiles what is known about hArg, namely its synthetic pathways, its role in different diseases and conditions, and its proposed mechanisms of action in humans and experimental animals.
View Article and Find Full Text PDFACS Nano
January 2025
Janelia Research Campus, Howard Hughes Medical Institute, Ashburn, Virginia 20147, United States.
Most traditional optical biosensors operate through molecular recognition, where ligand binding causes conformational changes that lead to optical perturbations in the emitting motif. Optical sensors developed from single-stranded DNA-functionalized single-walled carbon nanotubes (ssDNA-SWCNTs) have started to make useful contributions to biological research. However, the mechanisms underlying their function have remained poorly understood.
View Article and Find Full Text PDFBiometrics
January 2025
Department of Statistics and Data Science, National University of Singapore, Singapore 117546, Singapore.
Pharmacogenomics stands as a pivotal driver toward personalized medicine, aiming to optimize drug efficacy while minimizing adverse effects by uncovering the impact of genetic variations on inter-individual outcome variability. Despite its promise, the intricate landscape of drug metabolism introduces complexity, where the correlation between drug response and genes can be shaped by numerous nongenetic factors, often exhibiting heterogeneity across diverse subpopulations. This challenge is particularly pronounced in datasets such as the International Warfarin Pharmacogenetic Consortium (IWPC), which encompasses diverse patient information from multiple nations.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Departamento de Química, Facultad de Ciencias, Universidad de Chile, P. O. Box 653, Las Palmeras 3425, Ñuñoa, Santiago, Chile.
In this study, we focused on the mechanism of the electrocatalytic oxidation of thiocyanate, which in traditional electrodes typically requires high overpotentials. As models for reducing these overpotentials and catalyzing the reaction, we used a set of modified cobalt phthalocyanines (CoPc), known as electrocatalysts. Using DFT calculations, we explored how modifications to CoPc by adding electron-donating and withdrawing groups and the coordination of 4-amino thiophenol impact the oxidation process.
View Article and Find Full Text PDFChemistry
January 2025
Politecnico di Milano, Department of Chemistry, Materials, Chemical Engineer., via Mancinelli 7, 20131, Milan, ITALY.
Molecular recognition mediated by s-hole interactions is enhanced as the electrostatic potential at the σ-hole becomes increasingly positive. Traditional methods to strengthen σ-hole donor ability of atoms such as halogens often involve covalent modifications, such as, introducing electron-withdrawing substituents (neutral or positively charged) or electrochemical oxidation. Metal coordination, a relatively underexplored approach, offers a promising alternative.
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