TransConv: convolution-infused transformer for protein secondary structure prediction

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2025-01-08 DOI:10.1007/s00894-024-06259-7
Sayantan Das, Subhayu Ghosh, Nanda Dulal Jana
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Abstract

Context

Protein secondary structure prediction is essential for understanding protein function and characteristics and can also facilitate drug discovery. Traditional methods for experimentally determining protein structures are both time-consuming and costly. Computational biology offers a viable alternative by predicting protein structures from their sequences. Protein secondary structure is defined by the local spatial arrangement of the protein backbone, resulting from hydrogen bonds between amino acids.

Methods

In this study, we introduce TransConv, a model that combines transformer models with convolutional blocks to predict protein secondary structures from amino acid sequences. Transformer models are effective at capturing long-range dependencies through self-attention mechanisms. We integrate convolutional blocks into the transformer architecture to improve the detection of important local features. This hybrid model captures both long-range interactions and local features, leading to more accurate predictions of protein secondary structures, thus offering an efficient solution for this critical task. The experimental outcomes on the benchmark datasets depict the superiority of the proposed approach over the state-of-the-art (SOTA) models in the literature.

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TransConv:用于蛋白质二级结构预测的卷积注入变压器
蛋白质二级结构预测对于了解蛋白质的功能和特性至关重要,也可以促进药物的发现。传统的实验测定蛋白质结构的方法既耗时又昂贵。计算生物学通过蛋白质序列预测蛋白质结构提供了一个可行的替代方案。蛋白质的二级结构是由氨基酸之间的氢键形成的蛋白质主链的局部空间排列来定义的。方法在本研究中,我们引入了TransConv模型,该模型结合了变压器模型和卷积块来预测氨基酸序列中的蛋白质二级结构。Transformer模型在通过自关注机制捕获远程依赖方面是有效的。我们将卷积块集成到变压器架构中,以提高对重要局部特征的检测。这种混合模型既能捕获远程相互作用,又能捕获局部特征,从而更准确地预测蛋白质二级结构,从而为这一关键任务提供了有效的解决方案。在基准数据集上的实验结果描述了所提出的方法优于文献中最先进的(SOTA)模型。
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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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