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人工智能方法与药物发现中的理性方法综述

A Review on Artificial Intelligence Approaches and Rational Approaches in Drug Discovery.

机构信息

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, M.S.R. Nagar, Bengaluru, 560054, India.

Department of Pharmaceutical Chemistry, SRM College of Pharmacy, Faculty of Medicine and Health Sciences, SRM Institute of Science and Technology, Chengalpattu District, Kattankulathur, Tamil Nadu, 603203, India.

出版信息

Curr Pharm Des. 2023 Jun 6;29(15):1180-1192. doi: 10.2174/1381612829666230428110542.

Abstract

Artificial intelligence (AI) speeds up the drug development process and reduces its time, as well as the cost which is of enormous importance in outbreaks such as COVID-19. It uses a set of machine learning algorithms that collects the available data from resources, categorises, processes and develops novel learning methodologies. Virtual screening is a successful application of AI, which is used in screening huge drug-like databases and filtering to a small number of compounds. The brain's thinking of AI is its neural networking which uses techniques such as Convoluted Neural Network (CNN), Recursive Neural Network (RNN) or Generative Adversial Neural Network (GANN). The application ranges from small molecule drug discovery to the development of vaccines. In the present review article, we discussed various techniques of drug design, structure and ligand-based, pharmacokinetics and toxicity prediction using AI. The rapid phase of discovery is the need of the hour and AI is a targeted approach to achieve this.

摘要

人工智能 (AI) 加速了药物研发过程,降低了成本和时间,这在 COVID-19 等疫情爆发期间非常重要。它使用一组机器学习算法,从资源中收集可用数据,进行分类、处理和开发新的学习方法。虚拟筛选是 AI 的一个成功应用,用于筛选庞大的类药物数据库并过滤到少数化合物。人工智能的“大脑思维”是其神经网络,它使用卷积神经网络 (CNN)、递归神经网络 (RNN) 或生成对抗神经网络 (GANN) 等技术。其应用范围从小分子药物发现到疫苗开发。在本文综述中,我们讨论了使用 AI 进行药物设计、结构和配体、药代动力学和毒性预测的各种技术。快速发现阶段是当前的需求,而 AI 是实现这一目标的有针对性方法。

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