A major challenge in mass-spectrometry-based metaproteomics is accurately identifying and quantifying biological functions across the full taxonomic lineage of microorganisms. This issue stems from what we refer to as the "shared confidently identifi...
Recently, deep-learning-based spectral libraries have gained increasing attention. Several data-independent acquisition (DIA) software tools have integrated this feature, known as a library-free search, thereby making DIA analysis more accessible. H...
Journal of chemical information and modeling
Jul 16, 2025
Accurate retention time () prediction models can significantly improve liquid chromatography-mass spectrometry (LC-MS) data analysis widely used in chemical synthesis. As hundreds of thousands of syntheses are performed annually at Enamine, a large a...
High-throughput screening (HTS) remains central to small molecule lead discovery, but increasing assay complexity challenges the screening of large compound libraries. While retrospective studies have assessed active-learning-guided screening, extens...
The challenge of assessing intracellular accumulation represents a major hurdle to the discovery of new antibiotics with Gram-negative activity. To address this, a high-throughput assay was developed to measure compound uptake and retention in Escher...
, a unicellular eukaryotic green alga, is an important biological model. Previous studies on protein complexes in have primarily focused on photosynthesis and ciliary movement, while understanding the overall protein complex network is still limited...
Liquid chromatography-mass spectrometry (LC-MS) is a commonly used analytical technique in untargeted metabolomics. However, the diverse chemical and physical properties of metabolites often require the use of several different analytical assays for ...
Journal of chemical information and modeling
Jul 8, 2025
Accurately resolving a three-dimensional structure that corresponds to an experimental mass spectrometry (MS) result is valuable for outcomes such as improved analyte identification, determination of physiochemical properties relating to conformation...
Thiol compounds can serve as markers for the antioxidant and prognostic status of lymphoma, playing a crucial role in early tumor diagnosis. However, their high polarity and lack of chromophores pose challenges for multivariate analysis. This study a...
Highly sensitive and selective monitoring of amino metabolites such as glutamine, arginine, tryptophan and related proteins played significant roles in early diagnosis and warning of lymphoma. But those limited abundance and lacked chromophore group ...
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