FerroLigandDB:一个关于结构-活动关系的铁性联体数据库
Yating Lin1, Jun Xu1, Qiong Gu1
1Research Center for Drug Discovery, School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, People's Republic of China.
Journal of chemical information and modeling
|June 17, 2024
概括
铁亡,一种涉及疾病的细胞死亡途径,需要新的调节者. FerroLigandDB是一个新的数据库,详细介绍了小分子铁灭诱导剂和抑制剂,有助于药物发现.
科学领域:
- 生物化学和分子生物学
- 药理学和药物发现
- 化学信息学 化学信息学
背景情况:
- 铁亡是一个重要的依赖铁的编程细胞死亡途径.
- 铁亡的失调与许多疾病有关,包括癌症和神经退行症.
- 对于调节铁亡途径的新型化学化合物有着至关重要的需求.
研究的目的:
- 开发FerroLigandDB,一个手动策划的小分子铁灭调节剂数据库.
- 提供一个全面的资源,用于发现和设计新的 Ferroptosis 向药物.
- 促进对化学结构,生物活性,目标和疾病之间的复杂关系的研究.
主要方法:
- 手动化ferroptosis诱导剂和抑制剂的数据.
- 收集详细的信息,包括化合物ID,结构,生物活性,点和相关疾病.
- 与外部化学信息数据库 (例如PubChem,SciFinder) 的集成.
主要成果:
- FerroLigandDB包含466个ferroptosis诱导物条目 (380个独特结构) 和539个抑制物条目 (468个独特结构).
- 该数据库隐式地绘制了化学性质,生物活性和疾病相关性之间的关系.
- 提供了一个用户友好的界面,包含查询和可视化工具.
结论:
- FerroLigandDB作为一个有价值的,全面的资源,研究人员在ferroptosis和药物发现.
- 该数据库能够有效地探索和设计新的铁灭调节剂.
- FerroLigandDB是科学界在线免费访问的.
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