Computer-Aided Drug Design for Undergraduates
Computer-Aided Drug Design for Undergraduates
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DOI：
10.1021/acs.jchemed.8b00712
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发表时间：
2019-04
影响因子：
3
通讯作者：
D. Tantillo;J. Siegel;Carla M. Saunders;Teresa A Palazzo;Phillip P. Painter;T. E. O’Brien;Nicole N. Nuñez;Dustin H. Nouri;Michael W. Lodewyk;B. M. Hudson;Stephanie R Hare;Rebecca L. Davis
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文献类型：
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作者：
D. Tantillo;J. Siegel;Carla M. Saunders;Teresa A Palazzo;Phillip P. Painter;T. E. O’Brien;Nicole N. Nuñez;Dustin H. Nouri;Michael W. Lodewyk;B. M. Hudson;Stephanie R Hare;Rebecca L. Davis
描述和评估了一系列旨在教授学生合理药物设计原理的计算实验室实验。这些实验的范围从介绍观察蛋白质-配体复合物到通过量子化学和自动对接优化潜在药物的几何形状。学生反馈表明，这样的课程增加了他们对化学家在药物发现-开发过程中的作用的认识。
A series of computational laboratory experiments aimed at teaching students principles of rational drug design are described and evaluated. These experiments range from an introduction to viewing protein–ligand complexes to optimizing geometries of potential drugs with quantum chemistry and automated docking. Student feedback indicates that such a course increased their appreciation for the roles of chemists in the drug discovery–development process.