enviRule:一个端到端的系统,用于从环境污染物的生物转化途径中自动提取反应模式
Kunyang Zhang1,2, Kathrin Fenner1,2
1Department of Environmental Chemistry, Eawag, Dübendorf 8600, Switzerland.
Bioinformatics (Oxford, England)
|June 24, 2023
概括
确定环境转型产品 (TPs) 是一个挑战. 我们的新工具enviRule自动提取和优化反应规则,将预测准确度提高30%,并使环境化学应用程序更容易更新.
科学领域:
- 环境化学环境化学
- 计算化学计算化学
- 生物技术是生物技术.
背景情况:
- 人为化学物质的转化产品 (TPs) 构成环境风险.
- 难以对TP进行分析性识别.
- 现有的基于规则的预测工具在规则概括和更新方面遇到了困难.
研究的目的:
- 开发一种用于提取和优化生物转化反应规则的自动化工具.
- 提高预测环境转型产品的准确性和灵活性.
- 解决环境化学中手工策划规则的局限性.
主要方法:
- 开发了一个自动规则提取工具enviRule.
- 使用反应指纹集群生物转化反应.
- 每个集群的SMARTS格式的提取和概括规则.
- 优化规则通用性用于转换产品预测.
主要成果:
- 使用自动提取规则的模型在AUC分数方面表现比使用手动策划规则的模型高出30%.
- 自动规则显示了更好的灵活性,以更新新的反应.
- enviRule既可以提取规则,也可以自动更新.
结论:
- enviRule提供了一个强大的解决方案,用于生成准确和可适应的生物转化规则.
- 该工具增强了对环境转型产品的预测.
- 自动化规则提取提高了环境化学研究的效率和性能.
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