Computer-Aided Drug Design for Undergraduates

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
Hauptverfasser: 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
Format: Artikel
Sprache:eng
Schlagworte:
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
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Beschreibung
Zusammenfassung: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.
ISSN:0021-9584
1938-1328
DOI:10.1021/acs.jchemed.8b00712