Computer-Aided Drug Design for Undergraduates

Dean J. Tantillo, Justin Siegel, Carla M. Saunders, Teresa A. Palazzo, Phillip P. Painter, Terrence E. O'Brien, Nicole N. Nuniez, Dustin H. Nouri, Michael W. Lodewyk, Brandi M. Hudson, Stephanie R. Hare, Rebecca L. Davis

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


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.

Original languageEnglish (US)
JournalJournal of Chemical Education
StatePublished - Jan 1 2019


  • Computational Chemistry
  • Computer-Based Learning
  • Laboratory Instruction
  • Organic Chemistry
  • Upper-Division Undergraduate

ASJC Scopus subject areas

  • Chemistry(all)
  • Education


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