The International Union of Pure and Applied Chemistry (IUPAC) has a long tradition of supporting the compilation of chemical data and their evaluation through direct projects, nomenclature and terminology work, and partnerships with international scientific bodies, government agencies and other organizations. The IUPAC Interdivisional Subcommittee on Critical Evaluation of Data (ISCED) has been established to provide guidance on issues related to the evaluation of chemical data. In this first report we define the general principles of the evaluation of scientific data and describe best practices and approaches to data evaluation in chemistry.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10644293 | PMC |
http://dx.doi.org/10.1515/pac-2022-0802 | DOI Listing |
Sci Rep
December 2024
Department of Clinical Pharmacy, Baoshan Hospital Affiliated to, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
This study investigates the potential treatment of breast cancer utilizing Gentiana robusta King ex Hook. f. (QJ) through an integrated approach involving network pharmacology, molecular docking, and molecular dynamics simulation.
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December 2024
Department of Comprehensive Oncology, National Cancer Center/National Clinical Research Center for Cancer/Cancer Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, 100021, China.
Sacubitril/valsartan, a first-in-class angiotensin receptor neprilysin inhibitor, is widely used to treat heart failure. Despite its efficacy, sacubitril/valsartan inevitably causes adverse events such as hypotension, renal dysfunction, hyperkalemia, and angioedema. Sacubitril/valsartan-associated ototoxicity is often underreported in clinical studies and real-world settings.
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December 2024
Key Laboratory of Computing Power Network and Information Security, Shandong Computer Science Center (National Supercomputing Center in Jinan), Ministry of Education, Qilu University of Technology (Shandong Academy of Sciences), Jinan, 250013, Shandong, P. R. China.
Crystal structure similarity is useful for the chemical analysis of nowadays big materials databases and data mining new materials. Here we propose to use two-dimensional Wasserstein distance (earth mover's distance) to measure the compositional similarity between different compounds, based on the periodic table representation of compositions. To demonstrate the effectiveness of our approach, 1586 Cu-S based compounds are taken from the inorganic crystal structure database (ICSD) to form a validation dataset.
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December 2024
Chair of Applied Electrodynamics and Plasma Technology, Ruhr University Bochum, Universitätsstraße 150, 44780, Bochum, Germany.
Nonlinearity is a crucial characteristic for implementing hardware security primitives or neuromorphic computing systems. The main feature of all memristive devices is this nonlinear behavior observed in their current-voltage characteristics. To comprehend the nonlinear behavior, we have to understand the coexistence of resistive, capacitive, and inertia (virtual inductive) effects in these devices.
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December 2024
British Antarctic Survey, High Cross, Madingley Road, Cambridge, UK.
Marine microplastic is pervasive, polluting the remotest ecosystems including the Southern Ocean. Since this region is already undergoing climatic changes, the additional stress of microplastic pollution on the ecosystem should not be considered in isolation. We identify potential hotspot areas of ecological impact from a spatial overlap analysis of multiple data sets to understand where marine biota are likely to interact with local microplastic emissions (from ship traffic and human populations associated with scientific research and tourism).
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