Computer-Aided Drug Design for Undergraduates

• Dean J. Tantillo ^[1] ; Justin B. Siegel ^[1] ; Carla M. Saunders ^[1] ; Teresa A. Palazzo ^[1] ; Phillip P. Painter ^[1] ; Terrence E. O'Brien ^[1] ; Nicole N. Nuñez ^[1] ; Dustin H. Nouri ^[1] ; Michael W. Lodewyk ^[1] ; Brandi M. Hudson ^[1] ; Stephanie R. Hare ^[1] ; Rebecca L. Davis ^[1]
  1. [1] University of California—Davis, United States
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 96, Nº 5, 2019, págs. 920-925
• Idioma: inglés
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• Resumen

  • 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.