ACP-CLB: An Anticancer Peptide Prediction Model Based on Multichannel Discriminative Processing and Integration of Large Pretrained Protein Language Models.

IF 5.3 2区 化学 Q1 CHEMISTRY, MEDICINAL Journal of Chemical Information and Modeling Pub Date : 2025-03-10 Epub Date: 2025-02-19 DOI:10.1021/acs.jcim.4c02072
Aoyun Geng, Zhenjie Luo, Aohan Li, Zilong Zhang, Quan Zou, Leyi Wei, Feifei Cui
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Abstract

Motivation: Cancer affects millions globally, and as research advances, our understanding and treatment of cancer evolve. Compared to conventional treatments with significant side effects, anticancer peptides (ACPs) have gained considerable attention. Validating ACPs through wet-lab experiments is time-consuming and costly. However, numerous artificial intelligence methods are now used for ACP identification and classification. These methods typically apply a uniform strategy to all feature types, overlooking the potential benefits of more specialized processing for different feature types.

Innovation: In this paper, we propose a framework based on multichannel discriminative processing, where different neural networks are applied to process various feature types, optimizing their respective feature vectors. Additionally, we leverage Large Pretrained Protein Language Models to capture deeper sequence features, further enhancing the model's performance. Contributions: To better validate the overall performance and generalization ability of the model, we compared it with state-of-the-art models using four different data sets (AntiCp2Main, AntiCp2 Alternate, ACP740, cACP-DeepGram). The results show significant improvements across most metrics. Additionally, our proposed framework better assists researchers in distinguishing and identifying ACPs and further validates the need for distinct processing methods for different feature types.

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ACP-CLB:基于多通道判别处理和大型预训练蛋白质语言模型集成的抗癌肽预测模型。
动机:癌症影响着全球数百万人,随着研究的进步,我们对癌症的理解和治疗也在不断发展。与副作用较大的常规治疗方法相比,抗癌肽(ACPs)已引起人们的广泛关注。通过湿实验室实验验证acp既耗时又昂贵。然而,现在许多人工智能方法被用于ACP的识别和分类。这些方法通常对所有特征类型应用统一的策略,忽略了对不同特征类型进行更专门处理的潜在好处。创新点:本文提出了一种基于多通道判别处理的框架,利用不同的神经网络处理不同的特征类型,优化各自的特征向量。此外,我们利用大型预训练蛋白质语言模型来捕获更深层次的序列特征,进一步提高模型的性能。为了更好地验证模型的整体性能和泛化能力,我们使用四种不同的数据集(AntiCp2 main, AntiCp2 Alternate, ACP740, cACP-DeepGram)将其与最先进的模型进行了比较。结果显示在大多数指标上都有显著的改进。此外,我们提出的框架更好地帮助研究人员区分和识别acp,并进一步验证了不同特征类型不同处理方法的必要性。
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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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