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scDock:通过scRNA-seq分析和分子对接,简化针对细胞与细胞通信的药物发现

Chen-Hao Huang¹, Yen-Jen Oyang¹, Hsuan-Cheng Huang²

¹Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, Taipei, 106, Taiwan.

Bioinformatics (Oxford, England)

|March 2, 2026

概括

scDock通过将单细胞RNA测序 (scRNA-seq) 数据与分子对接联系起来,简化了药物发现. 这个用户友好的管道确定了开发新疗法的通信目标.

科学领域:

计算生物学计算生物学
生物信息学是一种生物信息学.
药物发现药物发现药物发现

背景情况:

针对细胞间通信网络是一种有前途的治疗策略.
将单细胞RNA测序 (scRNA-seq) 分析与基于结构的药物查联系起来是复杂的,需要重要的生物信息学专业知识.

研究的目的:

介绍scDock,一个集成和用户友好的管道,连接scRNA-seq数据处理,细胞-细胞通信推断和基于分子对接的药物发现.
提供可访问的端到端解决方案,用于从单细胞数据中进行通信向药物发现,解决该领域的关键差距.

主要方法:

scDock集成了scRNA-seq数据处理,细胞间通信推断和分子对接,使用单个配置文件.
该管道自动识别来自scRNA-seq数据的疾病相关联体受体相互作用.
基于结构的虚拟选是使用蛋白质数据库 (PDB) 或AlphaFold预测的蛋白质结构对通信目标进行的.

主要成果:

scDock使用户能够从原始scRNA-seq数据到排名的候选药物执行完整的工作流程,而不需要编程技能.
该管道产生了全面的输出,允许探索细胞间信号改变.
可以发现针对特定细胞之间的通信的治疗化合物.

结论:

scDock提供了一种无且可访问的解决方案,用于使用单细胞数据进行通信向药物发现.
该管道通过简化复杂的生物信息学工作流程来赋予研究人员权力.
这种方法通过准细胞间通信网络,促进了新疗法的开发.

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