识别化合物-蛋白质相互作用与知识图嵌入的扰乱转录组学
Shengkun Ni1, Xiangtai Kong1, Yingying Zhang2
1Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing 100049, China.
Cell genomics
|September 20, 2024
概括
PertKGE通过精确地从扰乱转录组学中解化合物-蛋白相互作用来增强药物发现. 这种知识图嵌入方法改善了对新化合物的目标识别和对新目标的虚拟选.
科学领域:
- 计算生物学 计算生物学
- 药理学 药理学是指药理学的学科.
- 基因组学就是基因组学.
背景情况:
- 乱转录组学为药物发现提供了新的途径.
- 目前的分析方法在性能和适用性方面存在局限性.
研究的目的:
- 介绍PertKGE,一种知识图嵌入方法,用于解构化合物-蛋白质相互作用.
- 提高药物发现中目标推断和虚拟查的准确性.
主要方法:
- 利用知识图嵌入来建模多层次监管事件.
- 将PertKGE应用于扰乱转录组学数据.
- 解决问题 解决问题
- 通过冷启动启动.
- 在药物目标识别方面的挑战.
主要成果:
- PertKGE显著提高了对新化合物的推断目标和对新目标的虚拟选的解准确性.
- 确定了核酸酸酸酶/二酶-1作为坦基拉酶抑制剂K-756.6的标.
- 发现了五个针对阿尔德海德脱酶1B1的新型命中率,命中率为10.2%.
结论:
- PertKGE有效地从扰乱转录组学中解构化合物-蛋白相互作用.
- 纳入多级监管事件可以减轻代表性偏见.
- PertKGE显示出加速药物发现和治疗标识的巨大潜力.
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