人工智能在药物研发中的应用及其临床意义。

AI in drug discovery and its clinical relevance.

作者信息

Qureshi Rizwan, Irfan Muhammad, Gondal Taimoor Muzaffar, Khan Sheheryar, Wu Jia, Hadi Muhammad Usman, Heymach John, Le Xiuning, Yan Hong, Alam Tanvir

机构信息

College of Science and Engineering, Hamad Bin Khalifa University, Doha, Qatar.

Department of Imaging Physics, MD Anderson Cancer Center, The University of Texas, Houston, USA.

出版信息

Heliyon. 2023 Jul;9(7):e17575. doi: 10.1016/j.heliyon.2023.e17575. Epub 2023 Jun 26.

Abstract

The COVID-19 pandemic has emphasized the need for novel drug discovery process. However, the journey from conceptualizing a drug to its eventual implementation in clinical settings is a long, complex, and expensive process, with many potential points of failure. Over the past decade, a vast growth in medical information has coincided with advances in computational hardware (cloud computing, GPUs, and TPUs) and the rise of deep learning. Medical data generated from large molecular screening profiles, personal health or pathology records, and public health organizations could benefit from analysis by Artificial Intelligence (AI) approaches to speed up and prevent failures in the drug discovery pipeline. We present applications of AI at various stages of drug discovery pipelines, including the inherently computational approaches of design and prediction of a drug's likely properties. Open-source databases and AI-based software tools that facilitate drug design are discussed along with their associated problems of molecule representation, data collection, complexity, labeling, and disparities among labels. How contemporary AI methods, such as graph neural networks, reinforcement learning, and generated models, along with structure-based methods, (i.e., molecular dynamics simulations and molecular docking) can contribute to drug discovery applications and analysis of drug responses is also explored. Finally, recent developments and investments in AI-based start-up companies for biotechnology, drug design and their current progress, hopes and promotions are discussed in this article.

摘要

新冠疫情凸显了新型药物研发流程的必要性。然而,从构思一种药物到最终在临床环境中应用,这一过程漫长、复杂且成本高昂,存在许多潜在的失败点。在过去十年中,医学信息的大量增长与计算硬件(云计算、图形处理器和张量处理器)的进步以及深度学习的兴起同时出现。从大分子筛选图谱、个人健康或病理记录以及公共卫生组织生成的医学数据,可受益于人工智能方法的分析,以加速药物研发流程并防止失败。我们介绍了人工智能在药物研发流程各个阶段的应用,包括药物可能特性的设计和预测等固有计算方法。还讨论了有助于药物设计的开源数据库和基于人工智能的软件工具,以及它们在分子表示、数据收集、复杂性、标注和标注差异方面的相关问题。还探讨了当代人工智能方法,如图神经网络、强化学习和生成模型,以及基于结构的方法(即分子动力学模拟和分子对接)如何有助于药物研发应用和药物反应分析。最后,本文讨论了基于人工智能的生物技术初创公司、药物设计的最新发展和投资,以及它们目前的进展、希望和推广情况。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/588e/10395037/8bba488a6249/gr001.jpg

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