结合计算新方法方法论,增强跨物种生物途径保护的证据
Peter Schumann1, Claudia Rivetti2, Jade Houghton2
1Oak Ridge Institute for Science and Education, Duluth, MN, USA.
The Science of the total environment
|November 19, 2023
概括
计算工具可以提高跨物种化学安全预测. 结合序列对齐以预测跨物种敏感性 (SeqAPASS) 和基因对途径 - 物种保护分析 (G2P-SCAN) 的结合,可以更好地了解化学对不同物种的影响.
科学领域:
- 环境毒理学环境毒理学
- 计算生物学 计算生物学
- 化学信息学 化学信息学
背景情况:
- 预测物种间的化学安全对于环境风险评估至关重要.
- 导出化学效应需要了解特定物种的敏感性.
- 计算方法为跨物种推断提供了有希望的途径.
研究的目的:
- 评估SeqAPASS和G2P-SCAN在预测跨物种化学敏感性方面的联合实用性.
- 展示这些工具如何提高化学安全评估中的证据权重.
- 通过使用特定的化学蛋白相互作用来探索这些方法的应用.
主要方法:
- 利用美国环保署的SeqAPASS工具进行基于序列对齐的预测.
- 采用了联合利华的G2P-SCAN工具来分析保存的生物通路.
- 将这些工具应用于涉及PPARα,ESR1和GABRA1相互作用的案例.
- 将不良结果途径 (AOP) 数据与映射的生物途径进行比较.
主要成果:
- SeqAPASS和G2P-SCAN的整合增强了支持跨物种敏感性预测的证据.
- 生物途径信息为化学蛋白相互作用提供了毒理学背景.
- 这种方法促进了对跨物种保存的生物机制的更深入的理解.
结论:
- 结合计算方法显著改善跨物种化学易感性预测.
- 这种方法可以为化学安全评估和监管决策提供信息.
- 这些发现支持扩大AOP框架的适用域跨分类.
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