MOASL:通过类似性学习与转录基因签名预测药物作用机制
Likun Jiang1, Susu Qu2, Zhengqiu Yu3
1Department of Computer Science, Xiamen University, Xiamen 361005, PR China; National Institute for Data Science in Health and Medicine, Xiamen University, Xiamen 361005, PR China.
Computers in biology and medicine
|December 17, 2023
概括
一种新的方法,MOASL (MOA预测通过相似性学习),通过学习签名嵌入,准确地预测药物作用机制 (MOA). 这种方法优于传统的方法和药物发现和重新利用的辅助工具.
科学领域:
- 计算生物学是一种计算生物学.
- 药理学 药理学是指药理学的学科.
- 生物信息学是一种生物信息学.
背景情况:
- 了解药物作用机制 (MOA) 对药物发现至关重要.
- 目前使用基因表达特征注释药物MOA的方法面临着高维和噪音数据的挑战.
研究的目的:
- 引入MOASL (MOA通过相似性学习进行预测),这是一种用于预测药物MOA的新型计算方法.
- 为了提高基因签名匹配和药物MOA注释的准确性.
主要方法:
- MOASL利用对比性学习自动学习共享MOA的基因签名之间的相似性嵌入.
- 该方法在转录活性评分 (TAS) 数据集和单个细胞系上进行了评估.
- 签名注释包括计算查询和引用嵌入的相似性.
主要成果:
- 与传统的统计和机器学习方法相比,MOASL在签名匹配方面表现优越.
- 通过可视化签名注释过程来澄清模型的逻辑.
- MOASL成功地确定了前10种化合物中的8种用于重新定位为葡萄糖皮质体受体 (GR) 激动剂.
结论:
- MOASL为预测药物MOA提供了一个强大而准确的工具,克服了现有方法的局限性.
- 该方法通过有效分析基因签名来促进药物发现和重新利用.
- 在GitHub上公开提供MOASL,促进其在研究社区的采用.
更多相关视频
相关概念视频
01:26Drug Discovery: Overview
7.9K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
7.9K
01:28Structure-Activity Relationships and Drug Design
728
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
728