用于预测蛋白质-肽相互作用位点的 ProtTrans 和多窗口扫描卷积神经网络

IF 2.7 4区 生物学 Q2 BIOCHEMICAL RESEARCH METHODS Journal of molecular graphics & modelling Pub Date : 2024-04-17 DOI:10.1016/j.jmgm.2024.108777
Van-The Le , Zi-Jun Zhan , Thi-Thu-Phuong Vu , Muhammad-Shahid Malik , Yu-Yen Ou
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引用次数: 0

摘要

本研究利用先进的机器学习技术深入研究了蛋白质-肽相互作用的预测,比较了基于序列的模型、标准 CNN 和传统分类器。利用预先训练的语言模型和多视窗扫描 CNN,我们的方法取得了显著的改进,其中 ProtTrans 在 21 亿个蛋白质序列和 3930 亿个氨基酸的基础上脱颖而出。该集成模型表现出色,在 PepBCL Set_1 和 Set_2 数据集上的 AUC 分别达到 0.856 和 0.823。此外,它在 PepBCL Set 1 和 PepBCL Set 2 数据集上的精确度分别达到了 0.564 和 0.527,超越了之前的方法。除此之外,我们还探索了这一模型在癌症治疗中的应用,特别是在识别用于选择性靶向癌细胞的多肽相互作用等领域。本研究的发现有助于生物信息学,为药物发现和治疗开发提供了宝贵的见解。
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ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites

This study delves into the prediction of protein-peptide interactions using advanced machine learning techniques, comparing models such as sequence-based, standard CNNs, and traditional classifiers. Leveraging pre-trained language models and multi-view window scanning CNNs, our approach yields significant improvements, with ProtTrans standing out based on 2.1 billion protein sequences and 393 billion amino acids. The integrated model demonstrates remarkable performance, achieving an AUC of 0.856 and 0.823 on the PepBCL Set_1 and Set_2 datasets, respectively. Additionally, it attains a Precision of 0.564 in PepBCL Set 1 and 0.527 in PepBCL Set 2, surpassing the performance of previous methods. Beyond this, we explore the application of this model in cancer therapy, particularly in identifying peptide interactions for selective targeting of cancer cells, and other fields. The findings of this study contribute to bioinformatics, providing valuable insights for drug discovery and therapeutic development.

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来源期刊
Journal of molecular graphics & modelling
Journal of molecular graphics & modelling 生物-计算机:跨学科应用
CiteScore
5.50
自引率
6.90%
发文量
216
审稿时长
35 days
期刊介绍: The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.
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