arXiv:2501.01477q-bio.BMcs.AI2025-01综述被引 3

深度学习推动蛋白质设计突破,助力结构与功能预测。

A Survey of Deep Learning Methods in Protein Bioinformatics and its Impact on Protein Design

  • 按结构、功能、设计三类梳理深度学习在蛋白质领域的应用
  • Alphafold2等模型显著提升蛋白质结构预测精度
  • 适合生物信息学、药物研发与合成生物学研究者阅读

蛋白质是由氨基酸序列构成的生命基本单元。尽管蛋白序列的结构与功能数据库快速增长,但由于序列空间巨大及分子间复杂作用力,我们对蛋白质的理解仍有限。深度学习凭借从大规模数据中直接学习特征的能力,在计算机视觉和自然语言处理等领域表现卓越,近年来在富含数据的蛋白质序列领域也取得显著成果,尤其以Alphafold2在蛋白质结构预测中的突破性表现为代表。深度学习带来的性能提升为蛋白质生物信息学打开了新可能,包括最困难但最具价值的蛋白质设计任务。本文将蛋白质生物信息学问题分为三大类:1)结构预测,2)功能预测,3)蛋白质设计,系统回顾了深度学习在各领域的进展。文章深入探讨了蛋白质设计的核心挑战,并指出结构与功能预测的进展如何直接促进设计任务。最后,总结了关键研究方向与未来展望。

原文摘要 · Abstract (English)

Proteins are sequences of amino acids that serve as the basic building blocks of living organisms. Despite rapidly growing databases documenting structural and functional information for various protein sequences, our understanding of proteins remains limited because of the large possible sequence space and the complex inter- and intra-molecular forces. Deep learning, which is characterized by its ability to learn relevant features directly from large datasets, has demonstrated remarkable performance in fields such as computer vision and natural language processing. It has also been increasingly applied in recent years to the data-rich domain of protein sequences with great success, most notably with Alphafold2's breakout performance in the protein structure prediction. The performance improvements achieved by deep learning unlocks new possibilities in the field of protein bioinformatics, including protein design, one of the most difficult but useful tasks. In this paper, we broadly categorize problems in protein bioinformatics into three main categories: 1) structural prediction, 2) functional prediction, and 3) protein design, and review the progress achieved from using deep learning methodologies in each of them. We expand on the main challenges of the protein design problem and highlight how advances in structural and functional prediction have directly contributed to design tasks. Finally, we conclude by identifying important topics and future research directions.

蛋白质设计深度学习Alphafold2生物信息学

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