药物-靶点相互作用预测全面回顾--最新进展和概述。

Q3 Pharmacology, Toxicology and Pharmaceutics Current drug discovery technologies Pub Date : 2024-01-01 DOI:10.2174/1570163820666230901160043
Ali K Abdul Raheem, Ban N Dhannoon
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引用次数: 0

摘要

药物与靶点相互作用(DTIs)是药物开发过程的重要组成部分。当药物(化学分子)与靶点(蛋白质或核酸)结合时,会调节靶点的生物行为/功能,使其恢复正常状态。DTIs 预测在药物发现(DD)过程中起着至关重要的作用,因为它有可能提高效率和降低成本。然而,由于实验检测耗时长、成本高,DTI 预测带来了巨大的挑战和开支。因此,研究人员加大了识别药物与靶点之间关联的力度,希望加快药物研发速度并缩短上市时间。本文详细讨论了药物发现的初始阶段,即药物与靶点之间的相互作用。本文重点探讨了机器学习方法在这一步骤中的应用。此外,我们还将对该领域的相关论文和数据库进行全面评述。药物靶点相互作用预测涉及广泛的应用领域:药物发现、不良反应预测和药物重新定位。药物靶点相互作用预测可分为三种主要计算方法:对接模拟方法、基于配体的方法和机器学习技术。
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Comprehensive Review on Drug-target Interaction Prediction - Latest Developments and Overview.

Drug-target interactions (DTIs) are an important part of the drug development process. When the drug (a chemical molecule) binds to a target (proteins or nucleic acids), it modulates the biological behavior/function of the target, returning it to its normal state. Predicting DTIs plays a vital role in the drug discovery (DD) process as it has the potential to enhance efficiency and reduce costs. However, DTI prediction poses significant challenges and expenses due to the time-consuming and costly nature of experimental assays. As a result, researchers have increased their efforts to identify the association between medications and targets in the hopes of speeding up drug development and shortening the time to market. This paper provides a detailed discussion of the initial stage in drug discovery, namely drug-target interactions. It focuses on exploring the application of machine learning methods within this step. Additionally, we aim to conduct a comprehensive review of relevant papers and databases utilized in this field. Drug target interaction prediction covers a wide range of applications: drug discovery, prediction of adverse effects and drug repositioning. The prediction of drugtarget interactions can be categorized into three main computational methods: docking simulation approaches, ligand-based methods, and machine-learning techniques.

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来源期刊
Current drug discovery technologies
Current drug discovery technologies Pharmacology, Toxicology and Pharmaceutics-Drug Discovery
CiteScore
3.70
自引率
0.00%
发文量
48
期刊介绍: Due to the plethora of new approaches being used in modern drug discovery by the pharmaceutical industry, Current Drug Discovery Technologies has been established to provide comprehensive overviews of all the major modern techniques and technologies used in drug design and discovery. The journal is the forum for publishing both original research papers and reviews describing novel approaches and cutting edge technologies used in all stages of drug discovery. The journal addresses the multidimensional challenges of drug discovery science including integration issues of the drug discovery process.
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