托克斯卡斯管道:对曲线拟合方法和数据库结构的更新
M Feshuk1, L Kolaczkowski1,2, K Dunham1,2
1Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, Durham, NC, United States.
Frontiers in toxicology
|October 9, 2023
概括
美国环境保护局毒性预测 (ToxCast) 计划更新了其R包 (tcpl) 和数据库 (invitrodb) 的新曲线拟合模型,以改善化学危害的表征和数据的可比性.
科学领域:
- 毒理学和化学信息学
- 计算生物学和生物信息学
- 环境健康科学 环境健康科学
背景情况:
- 美国环境保护局的毒性预测 (ToxCast) 计划产生了广泛的体外查数据,用于化学危害评估.
- ToxCast数据管道 (tcpl) R包和invitrodb MySQL数据库管理和分析这些高吞吐量选数据.
- 在tcpl中现有的曲线拟合模型对于全面的毒理学分析是有限的.
研究的目的:
- 描述tcpl R包和invitrodb数据库的主要更新.
- 将更广泛的曲线拟合模型纳入,以便对ToxCast数据进行增强分析.
- 提高体外毒理学数据的一致性,可重复性和实用性.
主要方法:
- 扩展了tcpl的曲线拟合功能,包括多项式,功率和指数模型,利用tcplfit2 R包.
- 修改了invitrodb (测试版v4.0) 以支持新的建模参数和更新的模型选择逻辑.
- 实现了连续的命中调用逻辑,并通过双向装配删除了冗余的终点.
主要成果:
- 更新的tcpl和invitrodb (v4.0) 可以容纳更广泛的曲线适配模型.
- 在 invitrodb 3.5 版本和 4.0.0 版本之间,热门呼叫和强度估计在很大程度上保持一致.
- 这些改进有助于在体外毒理学数据的标准化,可重复的曲线拟合和数据管理.
结论:
- Tcpl和invitrodb为管理和分析各种体外测定数据提供了强大的标准.
- 这些更新提高了美国环境保护局CompTox蓝图中的不同层次数据的可比性.
- 改进的软件和数据库支持ToxCast数据在毒理学和化学风险评估中的更广泛应用.
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