{"title":"The Application of Machine Learning in Doping Detection.","authors":"Qingqing Yang, Wennuo Xu, Xiaodong Sun, Qin Chen, Bing Niu","doi":"10.1021/acs.jcim.4c01234","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":44,"journal":{"name":"Journal of Chemical Information and Modeling ","volume":" ","pages":"8673-8683"},"PeriodicalIF":5.6000,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Information and Modeling ","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.jcim.4c01234","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/11/22 0:00:00","PubModel":"Epub","JCR":"Q1","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.