{"title":"TransConv: convolution-infused transformer for protein secondary structure prediction","authors":"Sayantan Das, Subhayu Ghosh, Nanda Dulal Jana","doi":"10.1007/s00894-024-06259-7","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>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.</p><h3>Methods</h3><p>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.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 2","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s00894-024-06259-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
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.
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.