The Application of Web-based Tools in Drug Design Teaching
张芮菡 1李晓莉 1张兴杰 1王杨 2肖伟烈1
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作者信息
1. 云南大学药学院,云南 昆明 650500
2. 云南开放大学化学工程学院,云南 昆明 650500
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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.
Abstract
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.
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
Key words
computer-aided drug design/teaching methodology/web-based drug design tools/pharmacophore/target prediction
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