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抗体发现的新纪元:人工智能驱动方法的深度综述。

A new era of antibody discovery: an in-depth review of AI-driven approaches.

机构信息

School of Pharmacy, Jiangsu Vocational College of Medicine, Yancheng, 224005, China.

Department of Pharmaceutical Sciences, Computational Chemical Genomics Screening Center, and Pharmacometrics & System Pharmacology PharmacoAnalytics, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA; Center of Excellence for Computational Drug Abuse Research, University of Pittsburgh, Pittsburgh, PA 15261, USA.

出版信息

Drug Discov Today. 2024 Jun;29(6):103984. doi: 10.1016/j.drudis.2024.103984. Epub 2024 Apr 18.

DOI:10.1016/j.drudis.2024.103984
PMID:38642702
Abstract

Given their high affinity and specificity for a range of macromolecules, antibodies are widely used in the treatment of autoimmune diseases, cancers, inflammatory diseases, and Alzheimer's disease (AD). Traditional experimental methods are time-consuming, expensive, and labor-intensive. Recent advances in artificial intelligence (AI) technologies provide complementary methods that can reduce the time and costs required for antibody design by minimizing failures and increasing the success rate of experimental tests. In this review, we scrutinize the plethora of AI-driven methodologies that have been deployed over the past 4 years for modeling antibody structures, predicting antibody-antigen interactions, optimizing antibody affinity, and generating novel antibody candidates. We also briefly address the challenges faced in integrating AI-based models with traditional antibody discovery pipelines and highlight the potential future directions in this burgeoning field.

摘要

由于抗体对一系列大分子具有高亲和力和特异性,因此被广泛用于治疗自身免疫性疾病、癌症、炎症性疾病和阿尔茨海默病 (AD)。传统的实验方法既耗时、昂贵又费力。人工智能 (AI) 技术的最新进展提供了互补的方法,可以通过最小化失败和提高实验测试的成功率来减少抗体设计所需的时间和成本。在这篇综述中,我们仔细研究了过去 4 年来用于模拟抗体结构、预测抗体-抗原相互作用、优化抗体亲和力和生成新型抗体候选物的大量人工智能驱动的方法。我们还简要讨论了将基于 AI 的模型与传统抗体发现管道集成所面临的挑战,并强调了这个新兴领域的潜在未来方向。

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