Computer-Aided Drug Design for Undergraduates
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 automate...
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| Veröffentlicht in: | Journal of chemical education 2019-05, Vol.96 (5), p.920-925 |
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| Format: | Artikel |
| Sprache: | eng |
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| container_end_page | 925 |
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| container_issue | 5 |
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| container_title | Journal of chemical education |
| container_volume | 96 |
| creator | Tantillo, Dean J Siegel, Justin B Saunders, Carla M Palazzo, Teresa A Painter, Phillip P O’Brien, Terrence E Nuñez, Nicole N Nouri, Dustin H Lodewyk, Michael W Hudson, Brandi M Hare, Stephanie R Davis, Rebecca L |
| description | 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. |
| doi_str_mv | 10.1021/acs.jchemed.8b00712 |
| format | Article |
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| fulltext | fulltext |
| identifier | ISSN: 0021-9584 |
| ispartof | Journal of chemical education, 2019-05, Vol.96 (5), p.920-925 |
| issn | 0021-9584 1938-1328 |
| language | eng |
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| source | American Chemical Society Journals |
| subjects | CAD Chemistry Chemists College Science College students Computation Computer aided design Computer Assisted Design Coordination compounds Docking Drug Therapy Drugs Feedback Laboratory Experiments Ligands Organic chemistry Quantum chemistry Science Experiments Science Instruction Studies Undergraduate Students |
| title | Computer-Aided Drug Design for Undergraduates |
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