DeepAIPs-Pred:基于局部进化变换图像和自归一化BiTCNs的结构嵌入最优描述符的抗炎肽预测。

IF 5.3 2区 化学 Q1 CHEMISTRY, MEDICINAL
Shahid Akbar, Matee Ullah, Ali Raza, Quan Zou, Wajdi Alghamdi
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引用次数: 0

摘要

炎症是对有害刺激的一种生物反应,在通过根除致病微生物促进组织修复方面起着至关重要的作用。然而,当炎症变成慢性时,它会导致许多严重的疾病,特别是自身免疫性疾病。抗炎肽(AIPs)因其高特异性、强效性和低毒性而成为一种很有前景的治疗药物。然而,使用传统的体内方法鉴定AIPs既耗时又昂贵。基于计算的多肽智能模型的最新进展为识别各种炎症疾病提供了一种具有成本效益的替代方案,因为它们对靶向细胞的选择性低副作用。在本文中,我们提出了一种新的计算模型,即DeepAIPs-Pred,用于准确预测AIP序列。使用基于LBP-PSSM和lbp - smr的进化图像变换方法表示训练样本。此外,为了捕获上下文语义特征,我们采用了基于注意力的ProtBERT-BFD嵌入和QLC来捕获结构特征。在此基础上,利用差分进化(DE)加权特征积分生成多视图特征向量。为了解决类不平衡问题,引入了SMOTE-Tomek链路,并提出了一种两层特征选择技术来减少和选择最优特征。最后,利用最优特征对自归一化双向时间卷积网络(SnBiTCN)进行训练,获得了94.92%的预测准确率和0.97的AUC。我们提出的模型的泛化使用两个独立的数据集进行验证,显示出更高的性能,与使用Ind-I和Ind-II的现有最先进模型相比,分别提高了~ 2和~ 10%的精度。DeepAIPs-Pred的有效性和可靠性突出了其作为药物开发和研究学术界有价值和有前途的工具的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
DeepAIPs-Pred: Predicting Anti-Inflammatory Peptides Using Local Evolutionary Transformation Images and Structural Embedding-Based Optimal Descriptors with Self-Normalized BiTCNs.

Inflammation is a biological response to harmful stimuli, playing a crucial role in facilitating tissue repair by eradicating pathogenic microorganisms. However, when inflammation becomes chronic, it leads to numerous serious disorders, particularly in autoimmune diseases. Anti-inflammatory peptides (AIPs) have emerged as promising therapeutic agents due to their high specificity, potency, and low toxicity. However, identifying AIPs using traditional in vivo methods is time-consuming and expensive. Recent advancements in computational-based intelligent models for peptides have offered a cost-effective alternative for identifying various inflammatory diseases, owing to their selectivity toward targeted cells with low side effects. In this paper, we propose a novel computational model, namely, DeepAIPs-Pred, for the accurate prediction of AIP sequences. The training samples are represented using LBP-PSSM- and LBP-SMR-based evolutionary image transformation methods. Additionally, to capture contextual semantic features, we employed attention-based ProtBERT-BFD embedding and QLC for structural features. Furthermore, differential evolution (DE)-based weighted feature integration is utilized to produce a multiview feature vector. The SMOTE-Tomek Links are introduced to address the class imbalance problem, and a two-layer feature selection technique is proposed to reduce and select the optimal features. Finally, the novel self-normalized bidirectional temporal convolutional networks (SnBiTCN) are trained using optimal features, achieving a significant predictive accuracy of 94.92% and an AUC of 0.97. The generalization of our proposed model is validated using two independent datasets, demonstrating higher performance with the improvement of ∼2 and ∼10% of accuracies than the existing state-of-the-art model using Ind-I and Ind-II, respectively. The efficacy and reliability of DeepAIPs-Pred highlight its potential as a valuable and promising tool for drug development and research academia.

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来源期刊
CiteScore
9.80
自引率
10.70%
发文量
529
审稿时长
1.4 months
期刊介绍: The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.
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