arXiv:2502.15346q-bio.QMcs.LG2025-02综述被引 38

综述180种深度学习模型,提升药物靶点预测效率。

Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review

  • 基于深度学习与图神经网络构建预测模型
  • 分析2016至2025年共180种方法的性能与结构
  • 适合药物研发人员快速掌握前沿技术

药物发现过程漫长且成本高昂,涵盖从靶点结构识别到FDA审批等多个环节,常伴随安全风险。准确预测药物与靶点的相互作用及通过更优方法开发新药,具有显著加速该流程的潜力,从而更快实现救命药物的上市。传统方法在捕捉药物与靶点间复杂关系方面存在局限,而深度学习模型凭借其高精度与高效性展现出突破性进展。本文系统梳理2016至2025年间基于机器学习(尤其是深度学习与图神经网络)的180种药物-靶点相互作用预测方法,分析其创新性、架构设计与输入表示方式,为研究者提供更精准高效的预测策略参考,推动更有效药物的研发进程。

原文摘要 · Abstract (English)

Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate prediction of how drugs interact with their targets and the development of new drugs by using better methods and technologies have immense potential to speed up this process, ultimately leading to faster delivery of life-saving medications. Traditional methods used for drug-target interaction prediction show limitations, particularly in capturing complex relationships between drugs and their targets. As an outcome, deep learning models have been presented to overcome the challenges of interaction prediction through their precise and efficient end results. By outlining promising research avenues and models, each with a different solution but similar to the problem, this paper aims to give researchers a better idea of methods for even more accurate and efficient prediction of drug-target interaction, ultimately accelerating the development of more effective drugs. A total of 180 prediction methods for drug-target interactions were analyzed throughout the period spanning 2016 to 2025 using different frameworks based on machine learning, mainly deep learning and graph neural networks. Additionally, this paper discusses the novelty, architecture, and input representation of these models.

药物发现深度学习靶点预测

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