A5011246465- Metabolomics and Mass Spectrometry Studies
- Biomedical Text Mining and Ontologies
- Bioinformatics and Genomic Networks
- Computational Drug Discovery Methods
- Analytical Chemistry and Chromatography
- Pharmacogenetics and Drug Metabolism
University of California, San Diego
2019-2021
University of Massachusetts Amherst
2021
University of Montana
2019-2021
Abstract Metabolomics data are difficult to find and reuse, even in public repositories. We, therefore, developed the Reanalysis of Data User (ReDU) interface ( https://redu.ucsd.edu/ ), a community- data-driven approach that solves this problem at repository scale. ReDU enables discovery co- or re-analysis via uniformly formatted, publicly available MS/MS metadata Global Natural Product Social Molecular Networking Platform (GNPS), consistent with findable, accessible, interoperable,...
Abstract Chemicals, including some systemically administered xenobiotics and their biotransformations, can be detected noninvasively using skin swabs untargeted metabolomics analysis. We sought to understand the principal drivers that determine whether a drug taken orally or is likely observed on epidermis by random forest classifier predict which drugs would skin. A variety of molecular descriptors describing calculated properties drugs, such as measures volume, electronegativity, bond...
Abstract Chemicals, including some systemically administered xenobiotics and their biotransformations, can be detected noninvasively using skin swabs untargeted metabolomics analysis. We sought to understand the principal drivers that determine whether a drug taken orally or is likely observed on epidermis by random forest classifier predict which drugs would skin. A variety of molecular descriptors describing calculated properties drugs, such as measures volume, electronegativity, bond...