ACP-EPC: an interpretable deep learning framework for anticancer peptide prediction utilizing pre-trained protein language model and multi-view feature extracting strategy.

IF 3.8 2区 化学 Q2 CHEMISTRY, APPLIED
Jingwei Lv, Kexin Li, Yike Wang, Junlin Xu, Yajie Meng, Feifei Cui, Leyi Wei, Qingchen Zhang, Zilong Zhang
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引用次数: 0

Abstract

Cancer remains a major global health challenge, as conventional chemotherapy often causes extensive damage to healthy cells and leads to severe side effects. Anticancer peptides (ACPs) have emerged as a promising therapeutic alternative, capable of selectively targeting and eliminating cancer cells while improving patient quality of life and treatment outcomes. Nevertheless, identifying ACPs through traditional biological experiments is both labor-intensive and time-consuming. To address this limitation, we developed ACP-EPC, a deep learning framework which predicts ACPs directly from protein sequences. ACP-EPC integrates contextual representations from Evolutionary Scale Modeling 2 (ESM-2) with handcrafted physicochemical descriptors and employs a Cross-Attention mechanism for multimodal feature fusion. The model was rigorously evaluated using tenfold cross-validation and two test sets, ACP135 and ACP99, achieving accuracy of 0.935 and 0.984, respectively. These results substantially outperform existing models, underscoring the advantages of combining diverse feature representations. To promote accessibility, we have also deployed ACP-EPC as a publicly available web server at http://www.bioai-lab.com/ACP-EPC .

ACP-EPC:利用预训练的蛋白质语言模型和多视图特征提取策略进行抗癌肽预测的可解释深度学习框架。
癌症仍然是一个主要的全球健康挑战,因为传统的化疗经常对健康细胞造成广泛的损害并导致严重的副作用。抗癌肽(ACPs)已成为一种有前途的治疗选择,能够选择性地靶向和消除癌细胞,同时改善患者的生活质量和治疗效果。然而,通过传统的生物学实验来确定acp既费时又费力。为了解决这一限制,我们开发了ACP-EPC,这是一个深度学习框架,可以直接从蛋白质序列中预测acp。ACP-EPC将进化尺度建模2 (ESM-2)的上下文表示与手工制作的物理化学描述符集成在一起,并采用交叉注意机制进行多模态特征融合。采用10倍交叉验证和ACP135和ACP99两个测试集对模型进行严格评估,准确率分别为0.935和0.984。这些结果大大优于现有的模型,强调了组合不同特征表示的优势。为了促进无障碍访问,我们还部署了ACP-EPC作为一个公开的web服务器,网址是http://www.bioai-lab.com/ACP-EPC。
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来源期刊
Molecular Diversity
Molecular Diversity 化学-化学综合
CiteScore
7.30
自引率
7.90%
发文量
219
审稿时长
2.7 months
期刊介绍: Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;
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