顶级DTI:集成拓深度学习和大型语言模型来预测药物向相互作用
Muhammed Talo1,2,3, Serdar Bozdag1,2,3,4
1Department of Computer Science and Engineering, University of North Texas, Denton 76207, TX, United States.
Bioinformatics (Oxford, England)
|July 15, 2025
概括
顶级DTI集成了拓数据分析和大型语言模型,以准确预测药物向相互作用. 这种新的框架通过超越现有方法来增强药物发现,特别是在具有挑战性的场景中.
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:
- 准确的药物向相互作用 (DTI) 预测对于有效的药物发现至关重要,减少传统方法的时间和成本.
- 计算方法加快了对实验验证的潜在治疗候选者的识别.
- 现有的方法往往与新型化合物或目标扎,需要更强大的预测框架.
研究的目的:
- 引入顶级DTI框架,这是预测药物向相互作用 (DTI) 的新方法.
- 将拓数据分析 (TDA) 与大型语言模型 (LLM) 整合起来,以提高DTI预测.
- 提高DTI预测的准确性和稳定性,特别是在现实世界,具有挑战性的场景中.
主要方法:
- 利用TDA的持久同类学来从蛋白质接触图和药物分子图像中提取拓特征.
- 采用蛋白质和药物LLM,从蛋白质序列和药物SMILES字符串中生成语义丰富的嵌入.
- 将拓特征与LLM嵌入组合起来,以创建用于DTI预测的全面表示.
主要成果:
- 顶级DTI在BioSNAP和人类DTI数据集上表现出优越的性能,由AUROC,AUPRC,灵敏度和特异性证明.
- 在冷分裂场景中实现了更高的预测准确性,模拟了与未见药物或目标的真实世界药物发现挑战.
- 拓特征与LLM嵌入式的整合显著提高了预测性能,突出了结构和基于序列的数据之间的协同作用.
结论:
- 顶级DTI框架为预测药物向相互作用提供了一种强大的新方法.
- 将拓数据分析与大型语言模型相结合,在计算药物发现方面取得了重大进展.
- 顶级DTI在冷分裂场景中的稳定性表明它在实际应用中识别新型治疗方法的高实用性.
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