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 journalArticle

Abstract

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
DOIs
StatePublished - Jan 1 2019

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Students
drug
Quantum chemistry
Pharmaceutical Preparations
Teaching
Experiments
chemist
laboratory experiment
Ligands
Feedback
Geometry
chemistry
student
mathematics
Proteins
experiment
Drug Discovery

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Education

Cite this

Tantillo, D. J., Siegel, J., Saunders, C. M., Palazzo, T. A., Painter, P. P., O'Brien, T. E., ... Davis, R. L. (2019). Computer-Aided Drug Design for Undergraduates. Journal of Chemical Education. https://doi.org/10.1021/acs.jchemed.8b00712

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

In: Journal of Chemical Education, 01.01.2019.

Research output: Contribution to journalArticle

Tantillo, DJ, Siegel, J, Saunders, CM, Palazzo, TA, Painter, PP, O'Brien, TE, Nuniez, NN, Nouri, DH, Lodewyk, MW, Hudson, BM, Hare, SR & Davis, RL 2019, 'Computer-Aided Drug Design for Undergraduates', Journal of Chemical Education. https://doi.org/10.1021/acs.jchemed.8b00712
Tantillo, Dean J. ; Siegel, Justin ; Saunders, Carla M. ; Palazzo, Teresa A. ; Painter, Phillip P. ; O'Brien, Terrence E. ; Nuniez, Nicole N. ; Nouri, Dustin H. ; Lodewyk, Michael W. ; Hudson, Brandi M. ; Hare, Stephanie R. ; Davis, Rebecca L. / Computer-Aided Drug Design for Undergraduates. In: Journal of Chemical Education. 2019.
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