Computational Molecular Biology 2024, Vol.14, No.1, 20-27 http://bioscipublisher.com/index.php/cmb 20 Reviews and Progress Open Access The Application of Artificial Intelligence in Drug Discovery: Opportunities and Challenges WeiWang Institute of Life Science, Jiyang College of Zhejiang A&F University, Zhuji, 311800, Zhejiang, China Corresponding email: 874202228@qq.com Computational Molecular Biology, 2024, Vol.14, No.1 doi: 10.5376/cmb.2024.14.0003 Received: 03 Dec., 2023 Accepted: 08 Jan., 2024 Published: 20 Jan., 2024 Copyright © 2024 Wang, This is an open access article published under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Preferred citation for this article: Wang W., 2024, The application of artificial intelligence in drug discovery: opportunities and challenges, Computational Molecular Biology, 14(1): 20-27 (doi: 10.5376/cmb.2024.14.0003) Abstract With the rapid development of technology, the application of artificial intelligence (AI) in the field of drug discovery is becoming increasingly widespread, bringing unprecedented opportunities and challenges to drug research and development. This study summarizes the main applications of AI in drug discovery, including molecular design and drug screening, optimization of drug development processes, as well as clinical trial design and data analysis. It also explores the opportunities of AI in drug discovery, including accelerating the process of drug discovery and research and development, improving the accuracy and effectiveness of drugs, and reducing research and development costs and risks. These opportunities make AI an important force in promoting the progress of drug research and development. However, AI also faces some challenges in drug discovery, requiring us to fully utilize AI technology while also paying attention to its potential risks and challenges to ensure its healthy development in drug discovery. Artificial intelligence has demonstrated tremendous potential and value in drug discovery, bringing unprecedented opportunities to drug research and development. However, we should also maintain a rational and cautious attitude, conducting thorough research and addressing the challenges faced by AI in drug discovery to ensure that it can better contribute to human health. Keywords Artificial intelligence (AI); Drug screening; Opportunities and challenges The rapid development of artificial intelligence (AI) is bringing revolutionary changes to various fields, and the field of medicine is no exception. Especially in drug discovery and research and development, the application of artificial intelligence technology is gradually changing the traditional research and development model, providing new possibilities for the discovery of new drugs. This study aims to explore the application of artificial intelligence in drug discovery, as well as the opportunities and challenges it presents. The application of artificial intelligence technology in the field of medicine has become a hot topic (Ekins et al., 2019). From medical imaging diagnosis to personalized treatment formulation, to drug discovery and research and development, the application of artificial intelligence is providing unprecedented support and assistance to health care. Especially in the field of drug discovery, the application of artificial intelligence technology is increasingly becoming the focus of attention. The application of artificial intelligence in drug discovery can be traced back decades, but in recent years, with the continuous advancement of technology and the accumulation of large amounts of data, its application scope and effectiveness have been greatly improved. From early drug screening and design to today's molecular simulation and virtual screening, AI technology is already playing an important role in all aspects of drug discovery. With the continuous maturity of deep learning and other technologies, the application prospect of artificial intelligence in drug discovery is broader. This study aims to comprehensively understand the application status of artificial intelligence in drug discovery and analyze the opportunities and challenges brought by it. Xu et al. (2019) hope to reveal the potential and limitations of artificial intelligence technology in the field of drug discovery through comprehensive research on existing literature and cases, so as to provide reference and reference for future research and practice. At the same time, we also expect to contribute to accelerating the drug discovery process and improving the efficiency and success rate of new drug research and development, so as to better serve the cause of human health.
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