由可解释的人工智能揭示的内分泌干扰的有毒警报
Lucca Caiaffa Santos Rosa1, Mariam Sarhan1, Andre Silva Pimentel1
1Departamento de Química, Pontifícia Universidade Católica do Rio de Janeiro, Rio de Janeiro, RJ 22453-900, Brazil.
研究人员使用机器学习确定了导致内分泌干扰的有毒基结构. 这些有毒性警报,包括酸盐和酸盐,有助于评估对人类健康和环境的风险.
科学领域:
- 环境毒理学环境毒理学
- 计算化学的计算化学
- 机器学习 机器学习
背景情况:
- 内分泌干扰化学物质 (EDC) 对人类健康和生态系统构成风险.
- 鉴定导致内分泌干扰的特定化学子结构是具有挑战性的.
- 现有的方法往往缺乏监管接受所需的解释性.
研究的目的:
- 应用机器学习来识别导致内分泌干扰的有毒基结构.
- 提高内分泌干扰预测模型的可解释性.
- 为化学化合物的风险评估提供特定的有毒性警报.
主要方法:
- 使用了局部可解释模型-不可知解释 (LIME) 方法.
- 雇佣了一个随机的森林分类器,在精心策划的TOX21数据集上接受了培训.
- 将可解释的模型应用于EDC和EDKB-FDA数据集以识别亚结构.
主要成果:
- 确定了与内分泌干扰相关的特定子结构 (有毒性警报).
- 实现了模型预测的稳定,具体和一致的解释.
- 揭示了与五个关键内分泌受体相关的亚结构:雄激素,雌激素,烯碳水化合物,芳酶和过氧酶增殖剂激活受体.
结论:
- LIME方法显著提高了机器学习模型在毒理学中的可解释性.
- 鉴定出有毒性警报物质,如硫酸盐,硫酸盐,化物,碳酸盐,硫酸胺和硫酸酸盐.
- 为更好地理解和减轻与内分泌干扰相关的风险提供了基础.
更多相关视频
00:05In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
08:00Screening for Endocrine Activity in Water Using Commercially-available In Vitro Transactivation Bioassays
Published on: December 4, 2016
相关概念视频
Regulation of Hormone Secretion
Humoral...
Chemical Signaling in the Endocrine System
Lipid-soluble hormones, such as steroid hormones, demonstrate an intracellular action. These hormones traverse cell membranes due to their lipid nature. Once inside the target cell, they...
An Overview of the Endocrine System
The endocrine system collaborates...
Target Cell Response to Hormones
Notably, the cellular response can be regulated by altering the number of receptors expressed in the cell. For example, prolonged exposure to elevated hormone levels results in a gradual decline or down-regulation in the number of receptors for that specific hormone on the cell surface. Conversely, in response to low hormone levels, cells may use up-regulation, producing an...
Types of Toxins
Air pollutants, primarily gases, pose significant threats to respiratory health, leading to conditions like hypoxia, lung cancer, and in extreme cases, death.
Environmental pollutants like...
Mutagenicity and Carcinogenicity
