一种深度学习方法,用于预测化学品的生殖毒性,使用传递神经网络的沟通信息来预测化学品的生殖毒性
Owen He1, Daoxing Chen2, Yimei Li3
1Deerfield Academy, Deerfield, MA, United States.
Frontiers in toxicology
|August 6, 2025
概括
一个新的人工智能模型,ReproTox-CMPNN,准确地预测化学品的生殖毒性. 这种先进的深度学习方法超越了传统方法,为化学安全评估提供了比动物试验更快,更道德的替代方案.
科学领域:
- 计算毒理学计算毒理学
- 化学信息学 化学信息学
- 机器学习是机器学习.
背景情况:
- 生殖毒性评估对于人类健康和化学品安全至关重要.
- 传统的动物试验面临着伦理和效率方面的挑战.
- 美国食品和药物管理局正在探索AI用于毒性评估.
研究的目的:
- 开发和评估一种新的深度学习模型,用于预测化学生殖毒性.
- 将新模型的性能与经典机器学习方法进行比较.
主要方法:
- 利用了已知的生殖毒性小分子化合物的数据集 (SMILES格式).
- 实施了一种重复嵌套的交叉验证策略,以进行可靠的模型评估.
- 将随机森林和极端梯度增强与通讯信息传递神经网络 (CMPNN) 框架进行比较.
主要成果:
- 经典的机器学习方法显示了平的性能,不足以进行高通量选.
- 在预测准确性和嵌入质量方面,ReproTox-CMPNN模型显著超过了基线方法.
- 在独立的测试组中,ReproTox-CMPNN的平均AUC为0.946,ACC为0.857,F1得分为0.846.
结论:
- 该CMPNN框架有效地捕捉了多层次的分子关系,用于毒性预测.
- ReproTox-CMPNN为化学安全查提供了一种高效可靠的计算工具.
- 这种人工智能驱动的方法在监管毒理学中为动物试验提供了一个有希望的替代方案.
关键词:
CMPNN CMPNN CMPNN CMPNN CMPNN CMPNN CMPNN CMPNN CMPNN CMPNN CMPNN CMPNN人工智能 (AI) 是一种人工智能.深度学习是一种深度学习.图表神经网络的神经网络在的中.在生殖生殖的过程中.更多相关视频
08:28Assessment of the Effects of Endocrine Disrupting Compounds on the Development of Vertebrate Neural Network Function Using Multi-electrode Arrays
Published on: April 26, 2018
6.1K
07:08Long-term Behavioral and Reproductive Consequences of Embryonic Exposure to Low-dose Toxicants
Published on: March 6, 2018
6.2K
相关概念视频
Neuronal Communication
1.4K
Neurons, the fundamental units of the brain and nervous system, communicate through complex electrochemical signals that underpin all cognitive and bodily functions. This communication is primarily facilitated by a process involving the generation and propagation of an action potential along the axon of the neuron. When the internal electrical charge of a neuron surpasses a certain threshold, an action potential is triggered. This rapid change in voltage travels swiftly along the axon to the...
1.4K
Teratogenicity
2.8K
The ability of a drug to produce structural deformations and functional abnormalities in the developing embryo or the fetus is called teratogenicity, and the drug producing this effect is known as a teratogen. Teratogenic effects include stillbirth, miscarriage, intrauterine growth restriction, and neurocognitive delay. A teratogen may affect the embryo at different stages of development, which is important in determining the type and extent of the damage. During blastocyst formation, the early...
2.8K
