药物-靶点相互作用预测中的方法、数据及软件的发展现状  

Development of Methods, Data and Software for Drug Target Interaction Prediction

作　　者：牛步盈 孙菁菁 石江珊 郑明月 李叙潼 NIU Buying;SUN Jingjing;SHI Jiangshan;ZHENG Mingyue;LI Xutong(Shanghai Institute of Materia Medica,Chinese Academy of Sciences,Shanghai 201203,China;University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]中国科学院上海药物研究所,上海201203 [2]中国科学院大学,北京100049

出　　处：《中国现代应用药学》2022年第21期2809-2818,共10页Chinese Journal of Modern Applied Pharmacy

基　　金：临港实验室(LG202102-01);上海市科技重大专项。

摘　　要：识别药物-靶点相互作用一直是新药发现进程中的重要步骤。由于体外实验的高成本性,基于计算机的药物-靶点相互作用预测方法将大大缩小化学空间的搜索范围,加快药物发现的进程。本文将介绍与药物-靶点预测密切相关的数据库软件和用于药物-靶点相互作用预测的主要方法,进而对药物-靶点相互作用预测问题进行总结和讨论。Identifying drug-target interaction is an important step in the discovery of new drugs.Because of the high cost of the experiment in vitro,the computer based predictive method of drug-target interaction will greatly reduce the scope of the chemical space and accelerate the process of drug discovery.This paper introduces the data and software that are closely related to the drug-target prediction and main methods of its in-silico prediction.Then,the problems of drug target interaction prediction are summarized and discussed.

关 键 词：药物-靶点相互作用 新药发现 计算模型 人工智能 

分 类 号：R966[医药卫生—药理学]