Computer-Aided Drug Design for Undergraduates
JOURNAL OF CHEMICAL EDUCATION(2019)
摘要
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.
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关键词
Computational Chemistry,Upper-Division Undergraduate,Computer-Based Learning,Organic Chemistry,Laboratory Instruction
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