IP-GCN:利用图卷积网络预测胰岛素的深度学习模型,用于糖尿病药物设计

IF 3.1 3区 计算机科学 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Journal of Computational Science Pub Date : 2024-07-14 DOI:10.1016/j.jocs.2024.102388
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引用次数: 0

摘要

胰岛素是一种调节血糖水平的蛋白质,对预防与糖尿病有关的并发症(如癌症、神经退行性疾病、心血管疾病和肾脏损伤)意义重大。胰岛素蛋白(IP)在药物发现、医学和治疗方法中发挥着积极作用。与实验方案不同,计算预测器不仅速度快,而且能准确预测胰岛素蛋白。这项工作介绍了一种用于 IP 预测的模型,称为 IP-GCN。IP 中的模式由 K 距位置特定评分矩阵(KS-PSSM)提取,模型训练由强大的深度学习工具图形卷积网络(GCN)完成。此外,我们还采用了伪氨基酸组成(PseAAC)和二肽组成(DPC)进行特征编码,以评估 GCN 的预测性能。为了评估新方法的功效,我们将其性能与卷积神经网络(CNN)、极随机树(ERT)和支持向量机(SVM)等著名的深度/机器学习算法进行了比较。预测结果表明,所提出的预测器(IP-GCN)在训练和测试数据集上都取得了最佳性能。这种新型计算方法将在糖尿病药物发现方面取得丰硕成果,并有助于各种胰岛素蛋白相关疾病的治疗干预研究。
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IP-GCN: A deep learning model for prediction of insulin using graph convolutional network for diabetes drug design

Insulin is a kind of protein that regulates the blood sugar levels is significant to prevent complications associated with diabetes, such as cancer, neurodegenerative disorders, cardiovascular disease, and kidney damage. Insulin protein (IP) plays an active role in drug discovery, medicine, and therapeutic methods. Unlike experimental protocols, computational predictors are fast and can predict IP accurately. This work introduces a model, called IP-GCN for IP prediction. The patterns from IP are extracted by K-spaced position specific scoring matrix (KS-PSSM) and the model training is accomplished using powerful deep learning tool, called Graph Convolutional Network (GCN). Additionally, we implemented Pseudo Amino Acid Composition (PseAAC) and Dipeptide Composition (DPC) for feature encoding to assess the predictive performance of GCN. To evaluate the efficacy of our novel approach, we compare its performance with well-known deep/machine learning algorithms such as Convolutional Neural Network (CNN), Extremely Randomized Tree (ERT), and Support Vector Machine (SVM). Predictive results demonstrate that the proposed predictor (IP-GCN) secured the best performance on both training and testing datasets. The novel computational would be fruitful in diabetes drug discovery and contributes to research for therapeutic interventions in various Insulin protein associated diseases.

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来源期刊
Journal of Computational Science
Journal of Computational Science COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS-COMPUTER SCIENCE, THEORY & METHODS
CiteScore
5.50
自引率
3.00%
发文量
227
审稿时长
41 days
期刊介绍: Computational Science is a rapidly growing multi- and interdisciplinary field that uses advanced computing and data analysis to understand and solve complex problems. It has reached a level of predictive capability that now firmly complements the traditional pillars of experimentation and theory. The recent advances in experimental techniques such as detectors, on-line sensor networks and high-resolution imaging techniques, have opened up new windows into physical and biological processes at many levels of detail. The resulting data explosion allows for detailed data driven modeling and simulation. This new discipline in science combines computational thinking, modern computational methods, devices and collateral technologies to address problems far beyond the scope of traditional numerical methods. Computational science typically unifies three distinct elements: • Modeling, Algorithms and Simulations (e.g. numerical and non-numerical, discrete and continuous); • Software developed to solve science (e.g., biological, physical, and social), engineering, medicine, and humanities problems; • Computer and information science that develops and optimizes the advanced system hardware, software, networking, and data management components (e.g. problem solving environments).
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