计算机虚拟筛选技术在害虫行为调节剂研究中的应用  

Application of computer virtual screening technologyin the research of pest behavior regulators

作　　者：付冠军 黄聪 周亚楠 刘博 刘万学[3] 钱万强 万方浩 FU Guanjun;HUANG Cong;ZHOU Yanan;LIU Bo;LIU Wanxue;QIAN Wanqiang;WAN Fanghao(Agricultural Genomics Institute at Shenzhen,Chinese Academy of Agricultural Sciences,Shenzhen,Guangdong 518120;College of Plant Health&Medicine,Qingdao Agricultural University,Qingdao,Shandong 266109,China;State Key Laboratory for Biology of Plant Diseases and Insect Pests,Institute of Plant Protection,Chinese Academy of Agricultural Sciences,Beijing 100193,China)

机构地区：[1]中国农业科学院农业基因组研究所,广东深圳518120 [2]青岛农业大学植物医学学院,山东青岛266109 [3]中国农业科学院植物保护研究所植物病虫害生物学国家重点实验室,北京100193

出　　处：《生物安全学报》2023年第3期202-209,共8页Journal of biosafety

基　　金：国家自然基金青年基金项目(32202303);国家重点研发项目(2021YFD1400100、2021YFD1400101、2021YFD1400102);中国博士后科学基金(2020M683001);深圳市孔雀团队项目(KQTD20180411143628272)。

摘　　要：害虫行为调节剂是一种以嗅觉系统为靶标的绿色农药,在害虫的田间管理中发挥着重要的作用。然而,其先导化合物的发现通常依赖一系列生物测定的方法,不仅费时费力,且发现效率低。近年来,随着昆虫嗅觉功能数据的积累和结构生物学的飞速发展,以机器学习技术和分子对接为代表的2种基于计算机的药物虚拟筛选方法在害虫行为调节剂的先导化合物研究中发挥着重要的作用,极大地促进了先导化合物的发现效率,减少了筛选的盲目性。本文系统综述了2种虚拟筛选方法及其在害虫行为调节剂先导化合物研究中的应用,并对2种筛选策略在实际应用中存在的问题及应用前景进行了讨论。Pest behavior regulators are green pesticides that target the olfactory system of insects and play an important role in pest management.However,the discovery of lead compounds usually relies on a series of bioassays that are time-consuming and inefficient.In recent years,with the enrichment of functional data on insect olfaction and the rapid development of structural biology,two virtual drug screening methods based on computers,machine learning technology and molecular docking,have played an important role in the discovery of lead compounds for pest behavior regulators,greatly facilitating the efficiency of lead compound discovery and reducing the blindness of screening.This paper provides a systematic review of two computer-based virtual drug screening methods and their application in the discovery of lead compounds in pest behavior regulators,and discusses the problems and application prospects of the two screening strategies in practical applications.

关 键 词：计算生物学 昆虫行为调节剂 虚拟筛选 定量构效关系 分子对接 

分 类 号：TP391.9[自动化与计算机技术—计算机应用技术] S482[自动化与计算机技术—计算机科学与技术]