Drug Design Workshop: A Web-Based Educational Tool To Introduce Computer-Aided Drug Design to the General Public
Drug Design Workshop: A Web-Based Educational Tool To Introduce Computer-Aided Drug Design to the General Public
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DOI：
10.1021/acs.jchemed.6b00596
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发表时间：
2017-03-01
影响因子：
3
通讯作者：
Zoete, Vincent
中科院分区：
文献类型：
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作者：
Daina, Antoine;Blatter, Marie-Claude;Zoete, Vincent
由于其对社会的影响，新药的设计有可能引起广泛受众的兴趣，并提供了介绍化学和生物化学中的几个概念的难得机会。药物设计可以看作是一个多目标循环优化过程。事实上，重要的是要加深理解，不仅药物通常是治疗目的蛋白质的有效配体，而且这些分子需要具有药物样特性。计算机辅助药物设计和生物信息学方法在应对这些不同的挑战中发挥着基础作用。在这里，我们介绍一种新的免费提供的基于网络的综合教育工具——药物设计研讨会，它介绍了药物设计的基础知识，并为任何人提供了计算方法和资源，以构思和评估分子成为实际药物的潜力。我们提供了 3 个用于发现常见或最先进药物的药物设计目标示例，教育工作者可以使用这些示例轻松介绍与药物发现相关的不同概念：抗炎剂和用于免疫治疗或靶向癌症治疗的药物。自2015年以来，该研讨会已成功举办超过1,500人。该网站是根据高中师生（15-19岁）的积极和建设性意见进行优化的。
Due to its impact on society, the design of new drugs has the potential to interest a wide audience, and provides a rare opportunity to introduce several concepts in chemistry and biochemistry. Drug design can be seen as a multiobjective cyclic optimization process. Indeed, it is important to develop the understanding not only that a drug is generally an effective ligand for a protein of therapeutic interest, but also that these molecules need to have drug-like properties. Computer-aided drug design and bioinformatics approaches play a fundamental role in addressing these different challenges. Here we introduce a new freely available integrated web-based educational tool, Drug Design Workshop, which presents the basics of drug design and provides anyone with access to computational methods and resources to conceive and evaluate molecules for their potential to become actual drugs. We provide 3 examples of drug design targets for the discovery of common or state-of-the-art drugs, which can be used by educators to introduce easily the different concepts related to drug discovery: anti-inflammatory agents and drugs for immunotherapy or targeted cancer therapy. Since 2015, the workshop has been successfully given to over 1,500 people. The Web site was optimized on the basis of the positive and constructive comments from high-school teachers and students (15-19 years old).