机器学习在兴奋剂检测中的应用。

IF 5.6 2区 化学 Q1 CHEMISTRY, MEDICINAL Journal of Chemical Information and Modeling Pub Date : 2024-11-22 DOI:10.1021/acs.jcim.4c01234
Qingqing Yang, Wennuo Xu, Xiaodong Sun, Qin Chen, Bing Niu
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引用次数: 0

摘要

由于新的禁用物质和禁用方法不断涌现,检测体育运动中的兴奋剂成为一项重大挑战。传统的检测方法主要依赖于靶向分析,这通常需要大量人力,而且容易出错。对此,机器学习为加强兴奋剂筛查和检测提供了一种变革性方法。凭借强大的数据分析能力,机器学习能够快速识别复杂化合物数据中的模式和特征,从而提高检测的效率和准确性。此外,当与非靶向代谢组学相结合时,机器学习还能预测未知代谢物,帮助发现兴奋剂的长效生物标记物。它还能对新型化合物进行分类,从而降低假阴性率。随着仪器分析和机器学习技术的不断进步,开发快速、可扩展和高效的兴奋剂检测方法变得越来越可行,从而为追求体育竞赛的公平性和公正性提供支持。
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The Application of Machine Learning in Doping Detection.

Detecting doping agents in sports poses a significant challenge due to the continuous emergence of new prohibited substances and methods. Traditional detection methods primarily rely on targeted analysis, which is often labor-intensive and is susceptible to errors. In response, machine learning offers a transformative approach to enhancing doping screening and detection. With its powerful data analysis capabilities, machine learning enables the rapid identification of patterns and features in complex compound data, increasing both the efficiency and the accuracy of detection. Moreover, when integrated with nontargeted metabolomics, machine learning can predict unknown metabolites, aiding the discovery of long-lasting biomarkers of doping. It also excels in classifying novel compounds, thereby reducing false-negative rates. As instrumental analysis and machine learning technologies continue to advance, the development of rapid, scalable, and highly efficient doping detection methods becomes increasingly feasible, supporting the pursuit of fairness and integrity in sports competitions.

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来源期刊
CiteScore
9.80
自引率
10.70%
发文量
529
审稿时长
1.4 months
期刊介绍: The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.
期刊最新文献
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments. Pairing a Global Optimization Algorithm with EXAFS to Characterize Lanthanide Structure in Solution. The Application of Machine Learning in Doping Detection. Matini-Net: Versatile Material Informatics Research Framework for Feature Engineering and Deep Neural Network Design. Conformalized Graph Learning for Molecular ADMET Property Prediction and Reliable Uncertainty Quantification.
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