基于路径网络的机器学习模型,用于基于路径网络的高通量选肥胖原体
Xiaoqing Wang1, Yang Huang2, Fei Li1
1CAS Key Laboratory of Coastal Environmental Processes and Ecological Remediation, Yantai Institute of Coastal Zone Research (YIC), Chinese Academy of Sciences (CAS) (YICCAS), Yantai 264003, China.
Environment & health (Washington, D.C.)
|January 21, 2026
概括
科学家们开发了一种机器学习系统,使用不良结果通路网络 (AONs) 来识别与肥胖有关的代谢破坏性化学物质. 这种查工具准确地预测肥胖原体,并指导开发更安全的化学品.
科学领域:
- 环境毒理学环境毒理学
- 计算化学的计算化学
- 代谢性疾病研究研究
背景情况:
- 破坏新陈代谢的化学物质通过复杂的信号通路与肥胖率的上升有关.
- 对肥胖引起的因素及其作用机制的系统分析对公共卫生至关重要.
- 负面结果途径 (AOP) 网络为了解化学品诱导的毒性提供了一个框架.
研究的目的:
- 建立一个集成AOP的机器学习选系统,以识别和分析化学诱导的肥胖机制.
- 优先考虑潜在的肥胖化学物质并预测它们的作用模式.
- 为评估新兴化学品的肥胖性潜力制定一个高通量战略.
主要方法:
- 将三种AOP集成到数千种化学品的机器学习选系统中.
- 利用AON信息模型来预测与肥胖相关的化学结构和机制.
- 选择优先考虑的化学物质,用于实验验证预测的途径干扰.
主要成果:
- 机器学习模型实现了>0.95准确度,识别了胺,芳香/多环和含的结构与肥胖相关.
- 多环芳被确定为强大的肥胖原体,影响多个信号通路.
- 预测的肥胖原体如抗生素和杀虫剂代谢物向特定的信号通路 (膜,线粒体,核受体).
- 实验验证证了优先级化学品的途径干扰,验证了模型的预测准确性.
结论:
- 开发的高通量选策略有效地识别了化学品的潜在肥胖原性影响.
- 该系统为新化学品的安全设计提供了宝贵的指导,减轻了肥胖风险.
- 这种基于AOP的方法有助于更好地理解和预测化学诱导的代谢干扰.
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