加强联合学习,在异构的跨药物领域进行强大的化合物-蛋白相互作用预测
Takuto Koyama1, Hiroaki Iwata2, Ryosuke Kojima1,3
1Graduate School of Medicine, Kyoto University, Kyoto, Japan.
Journal of cheminformatics
|January 10, 2026
概括
联合学习 (FL) 通过整合私人数据来改善药物发现,以预测化合物-蛋白相互作用 (CPI). 一种新的相似性指导集 (SGE) 方法提高了跨不同数据集的模型准确性.
科学领域:
- 计算化学和化学信息学
- 机器学习在药物发现中的作用
- 生物信息学和计算生物学
背景情况:
- 准确的化合物-蛋白相互作用 (CPI) 预测对于加速药物发现至关重要.
- 联合学习 (FL) 提供了一种保护隐私的方法,用于整合多样化,机密的数据集.
- 使用异质分子数据的FL的有效性在很大程度上仍未被探索.
研究的目的:
- 评估FL在各种化学和蛋白质领域的CPI预测中的表现.
- 为了解决药物发现的FL数据异质性所带来的挑战.
- 开发和验证一个优化的FL策略,以实现可靠的CPI预测.
主要方法:
- 应用联合学习 (FL) 用于使用多域数据集进行化合物-蛋白相互作用 (CPI) 预测任务.
- 根据数据异质性,评估FL模型的性能与本地模型相比.
- 开发并实施了一种以相似性为指导的整体 (SGE) 战略,将全球FL和本地微调结合起来.
主要成果:
- FL增强了域外CPI预测,但在具有异质性的域内数据上的本地模型表现优于它.
- 新型相似指导组合 (SGE) 策略在域内和域外预测方面取得了强的表现.
- 在来自公共数据库和13家制药公司的真实行业数据上,SGE方法证明了其有效性.
结论:
- 在FL的数据异质性为CPI预测提供了业绩权衡.
- 集成本地微调和SGE的开发工作流为异质CPI数据集提供了强大的解决方案.
- 这项研究为在药物发现中实施FL提供了实际指导,提高了模型的概括性和准确性.
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