Tox21Enricher-Shiny:一个R Shiny应用程序用于毒性功能注释分析
Parker Combs1,2, Jeremy Erickson2, Jui-Hua Hsieh2
1Department of Biomedical Sciences, School of Medicine and Health Sciences, University of North Dakota, Grand Forks, ND, United States.
Frontiers in toxicology
|July 13, 2023
概括
本研究介绍了Tox21Enricher-Shiny,这是一个R Shiny应用程序,用于推断化学毒理学特性. 它通过在化学集中识别丰富的生物和毒理学注释来增强化学特征.
科学领域:
- 环境毒理学环境毒理学
- 计算化学的计算化学
- 生物信息学是一种生物信息学.
背景情况:
- 从结构或生物相似性推断化学性质对于初始表征至关重要.
- 以前的Web应用程序Tox21Enricher-Grails在化学集中识别了丰富的注释.
- Tox21平台对各种生物和毒理学终点进行化学品选.
研究的目的:
- 介绍Tox21Enricher-Shiny,一个R Shiny应用程序,为推断化学性质提供了增强的功能和更新的注释.
- 提供一个用户友好的界面和应用程序编程界面来访问该工具的功能.
- 用现代架构和扩展功能来改进之前的Tox21Enricher-Grails应用程序.
主要方法:
- 开发了一个R Shiny应用程序,Tox21Enricher-Shiny,具有图形用户界面和API访问.
- 在CASRN和SMILES标识符旁边,对InChI字符串的综合支持.
- 实施自动检测和排除反应性功能组,以防止虚假结果.
主要成果:
- Tox21Enricher-Shiny提供了强大的功能,更新的注释和新的数据可视化.
- 该应用程序支持多个化学标识符输入,并处理有问题的化学品.
- 简化的架构促进了部署,版本控制和移植到Posit Connect或Shiny Server等平台.
结论:
- Tox21Enricher-Shiny为毒理性质推断提供了一个强大而易用的工具.
- 过渡到R Shiny确保与其他NIEHS DTT应用程序的一致性,并利用R的分析能力.
- 这个更新的应用程序有助于化学特征和对未经测试的化学品的假设生成.
相关概念视频
01:36Types of Toxins
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Environmental pollutants like...
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Environmental pollutants like...
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01:26Toxic Reactions: Overview
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When toxic substances penetrate the human body, they disseminate to various tissues, undergoing metabolic changes. This process yields reactive metabolites that may covalently bind with specific target molecules, resulting in toxicity.
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In contrast, systemic toxicity requires the toxic agent's absorption and distribution,...
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