深度学习架构在蛋白质二级结构预测中实现了最先进(SOTA)的精度。

IF 3.8 2区 化学 Q2 CHEMISTRY, APPLIED
Zahra Nikfarjam, Majid Jafari, Farshid Zargari
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引用次数: 0

摘要

蛋白质二级结构预测是蛋白质线性氨基酸序列与其三维结构之间的重要中间步骤,在合成生物学、药物开发和疾病研究中具有广泛的意义。尽管x射线晶体学等实验技术提供了高度精确的结构信息,但它们是劳动密集型的,耗时且昂贵的,这促使了计算替代方案的发展。解决这个问题的早期机器学习方法在捕获复杂序列结构关系的能力上受到限制。卷积和循环神经网络的引入改进了分层特征提取,并且基于变压器的架构(如AlphaFold2)进一步提高了预测性能。本文概述了蛋白质二级结构预测的混合模型设计、基准数据集和评估指标的最新进展。我们还讨论了当前方法的局限性,包括数据依赖和数据集偏差,并概述了未来的方向,如跨物种验证,不确定性感知建模,以及将异质生物数据纳入下一代PSSP框架的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Deep learning architectures achieve state-of-the-art (SOTA) accuracy in protein secondary structure prediction.

Protein secondary structure prediction represents an important intermediate step between a protein's linear amino acid sequence and its three-dimensional structure, with broad implications for synthetic biology, drug development, and disease research. Although experimental techniques such as X-ray crystallography provide highly accurate structural information, they are labor-intensive, time-consuming, and costly, which has motivated the development of computational alternatives. Early machine-learning approaches to this problem were limited in their ability to capture complex sequence-structure relationships. The introduction of convolutional and recurrent neural networks improved hierarchical feature extraction, and predictive performance advanced further with transformer-based architectures such as AlphaFold2. This review outlines recent advances in hybrid model design, benchmark datasets, and evaluation metrics for protein secondary structure prediction. We also discuss current methodological limitations, including data dependency and dataset bias, and outline future directions such as cross-species validation, uncertainty-aware modeling, and the still-emerging potential of incorporating heterogeneous biological data into next-generation PSSP frameworks.

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来源期刊
Molecular Diversity
Molecular Diversity 化学-化学综合
CiteScore
7.30
自引率
7.90%
发文量
219
审稿时长
2.7 months
期刊介绍: Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;
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