Molecular Modeling and Biopharmaceutical Center, University of Kentucky, 789 South Limestone Street, Lexington, KY, 40536, USA.
Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, KY, 40536, USA.
BioDrugs. 2023 Sep;37(5):649-674. doi: 10.1007/s40259-023-00611-8. Epub 2023 Jul 18.
In recent years, machine learning (ML) techniques have garnered considerable interest for their potential use in accelerating the rate of drug discovery. With the emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, the utilization of ML has become even more crucial in the search for effective antiviral medications. The pandemic has presented the scientific community with a unique challenge, and the rapid identification of potential treatments has become an urgent priority. Researchers have been able to accelerate the process of identifying drug candidates, repurposing existing drugs, and designing new compounds with desirable properties using machine learning in drug discovery. To train predictive models, ML techniques in drug discovery rely on the analysis of large datasets, including both experimental and clinical data. These models can be used to predict the biological activities, potential side effects, and interactions with specific target proteins of drug candidates. This strategy has proven to be an effective method for identifying potential coronavirus disease 2019 (COVID-19) and other disease treatments. This paper offers a thorough analysis of the various ML techniques implemented to combat COVID-19, including supervised and unsupervised learning, deep learning, and natural language processing. The paper discusses the impact of these techniques on pandemic drug development, including the identification of potential treatments, the understanding of the disease mechanism, and the creation of effective and safe therapeutics. The lessons learned can be applied to future outbreaks and drug discovery initiatives.
近年来,机器学习 (ML) 技术因其在加速药物发现速度方面的潜在应用而引起了相当大的兴趣。随着严重急性呼吸综合征冠状病毒 2 (SARS-CoV-2) 大流行的出现,ML 的利用在寻找有效的抗病毒药物方面变得更加重要。这场大流行给科学界带来了一个独特的挑战,快速确定潜在的治疗方法已成为当务之急。研究人员能够利用机器学习在药物发现中加速识别候选药物、重新利用现有药物和设计具有理想特性的新化合物的过程。为了训练预测模型,药物发现中的 ML 技术依赖于对包括实验和临床数据在内的大型数据集的分析。这些模型可用于预测候选药物的生物活性、潜在副作用以及与特定靶蛋白的相互作用。这种策略已被证明是识别潜在的 2019 年冠状病毒病 (COVID-19) 和其他疾病治疗方法的有效方法。本文对用于对抗 COVID-19 的各种 ML 技术进行了全面分析,包括监督和无监督学习、深度学习和自然语言处理。本文讨论了这些技术对大流行药物开发的影响,包括确定潜在的治疗方法、了解疾病机制以及创建有效和安全的疗法。所吸取的经验教训可应用于未来的爆发和药物发现计划。