AMPGP:通过深度学习发现高效抗菌肽。

IF 5.3 2区 化学 Q1 CHEMISTRY, MEDICINAL
Jing Wang, Runze Wu, Xinran Zhang, Chengyao Jiang, Shishun Zhao*, Qian Li* and Nan Zhang*, 
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引用次数: 0

摘要

抗菌肽(AMPs)已成为对抗抗生素耐药性的重要候选物质。传统的AMP设计和发现过程通常耗时且效率低下。在这里,我们提出了AMPGP模型,该模型采用深度学习算法进行生成和预测。生成模型将注意力机制整合到seqGAN框架中,以生成高质量的amp。该预测模型被分为四个不同的特征通道,以解决依赖单一信息源的局限性。在独立测试集上的评估准确率达到了98.46%,超过了几种先进的模型。最终,我们确定了10个候选amp,实验表明肽1 (LITHLFRFKNSGRILM)和2 (FKLSVLYLGRGNIMKAYYGIKIARAG)具有广谱抗菌和细胞活力,没有观察到明显的溶血活性。因此,AMPGP模型为发现有效肽和增强临床应用潜力提供了一种有前途的方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

AMPGP: Discovering Highly Effective Antimicrobial Peptides via Deep Learning

AMPGP: Discovering Highly Effective Antimicrobial Peptides via Deep Learning

AMPGP: Discovering Highly Effective Antimicrobial Peptides via Deep Learning

Antimicrobial peptides (AMPs) have emerged as vital candidates in the fight against antibiotic resistance. The traditional processes for AMP design and discovery are often time-consuming and inefficient. Here, we propose the AMPGP model, which employs deep learning algorithms for both generation and prediction. The generation model incorporates an attention mechanism into the seqGAN framework to generate high-quality AMPs. The prediction model is structured into four distinct feature channels to address the limitations of relying on a single source of information. The evaluation on the independent test set achieved an accuracy of 98.46%, surpassing several advanced models. Ultimately, we identified 10 candidate AMPs, and the experiment indicated that peptide No. 1 (LITHLFRFKNSGRILM) and No. 2 (FKLSVLYLGRGNIMKAYYGIKIARAG) exhibited broad-spectrum antibacterial and cellular viability, with no significant hemolytic activity observed. The AMPGP model thus presents a promising approach for discovering effective peptides and enhances the potential for clinical applications.

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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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