摘要
计算机辅助药物分子设计是现代药物化学研究的重要组成部分,在学术和工业界具有广泛的应用前景。近年来涌现的众多在线工具能够为药物设计教学带来便捷。本文介绍了一系列优秀的免费在线工具,包括Swiss Drug Design、Cavity Plus、Pharm Mapper和ADMETlab,探讨它们在药物分子设计课程中的应用。以环氧合酶2及其抑制剂吲哚美辛为案例,详细展示如何利用这些工具进行药物设计实践。所述方法不仅适用于理论课程的教学演示,还可用于实验课程的实际操作,并可为学生的创新课题研究提供指导。
Computer-aided drug design(CADD)is a significant component of modern medicinal chemistry,with extensive applications in both academic and industrial fields.In recent years,numerous web-based CADD tools have emerged and sufficiently facilitated the teaching of drug design.This article introduces a range of exceptional free online tools,including Swiss Drug Design,Cavity Plus,Pharm Mapper,and ADMETlab,exploring their utilization in drug molecular design courses.Using the case of cyclooxygenase-2 and its inhibitor indomethacin,this article provides a detailed demonstration of employing these tools for practical drug design.The presented methods are applicable not only for teaching demonstrations in theoretical courses but also for hands-on activities in laboratory sessions,serving as guidance for students'innovative research projects.
作者
张芮菡
李晓莉
张兴杰
王杨
肖伟烈
Zhang Ruihan;Li Xiaoli;Zhang Xingjie;Wang Yang;Xiao Weilie(School of Pharmacy,Yunnan University,Kunming 650500,China;School of Chemical Engineering,Yunnan Open University,Kunming 650500,China)
出处
《广东化工》
CAS
2024年第16期243-244,221,共3页
Guangdong Chemical Industry
基金
云南大学教育教学改革研究项目“面向创新型人才培养的《计算机辅助药物设计》课程教学改革研究”(2022Y05)。
关键词
计算机辅助药物设计
教学方法
在线药物设计工具
药效团
靶标预测
computer-aided drug design
teaching methodology
web-based drug design tools
pharmacophore
target prediction
