INTEDE 2.0:药物的代谢路线图
Yang Zhang1, Xingang Liu1, Fengcheng Li2,3
1School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, China.
Nucleic acids research
|November 6, 2023
概括
更新后的INTEDE 2.0数据库现在为4701种药物提供了全面的代谢路线图,详细说明了22,165种反应和代谢物特性. 这个资源有助于药物代谢,ADMET研究和个性化药物开发.
科学领域:
- 药理学和化学信息学
- 药物代谢研究 药物代谢研究
- 生物信息数据库 生物信息数据库
背景情况:
- 药物的代谢路线图 (MRD) 对于理解体内药物行为至关重要,影响药物开发和个性化医学.
- 现有的资源缺乏药物代谢路线图的全面数据库,阻碍了药物代谢,优化和ADMET (吸收,分布,代谢,分泌,毒性) 研究的研究.
研究的目的:
- 更新和扩展INTEDE数据库,为药物代谢路线图提供全面的资源.
- 包括药物代谢反应,酶,代谢物及其药理性质的详细信息.
主要方法:
- 进行了INTEDE数据库的重大更新.
- 系统地收集和整合有关药物代谢的数据,包括酶,反应和代谢物结构和特性.
- 扩大药物代谢关系,并对代谢物有效性和毒性的注释.
主要成果:
- INTEDE 2.0 现在包含了 4701 种药物的逐步和顺序代谢路线图.
- 数据库包括22,165种代谢反应,1088种药物代谢酶 (DMEs) 和18882种药物代谢物.
- 提供了代谢物的药理性质 (活性/毒性) 和结构信息,以及 11,055 种药物代谢关系.
结论:
- INTEDE 2.0 作为研究界的重要,免费可访问的资源,补充了现有的制药和生物数据库.
- 预计增强的数据库将大大促进药物发现,个性化药物和ADMET分析方面的研究.
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