A walk-through of the workshop is now available in a paper published in the Journal of Chemical Education. The scope of the workshop can be adapted to its audience, ranging from the ‘simple’ design and optimization of novel small-molecule ligands for a target protein, to the introduction of more complex concepts such as a drug’s side effects or pharmacokinetics properties (i.e. its fate in the body, from administration to excretion).

screen agora

The paper provides educators with three particularly useful teaching examples, each involving target proteins for which a drug must be designed: COX1/2, which are targets of the most commonly used anti-inflammatory drugs; B-Raf, whose mutants can cause skin cancer; and IDO1, whose inhibitors are currently developed for cancer immunotherapy.

The project was partly supported by Agora, a Swiss National Science Foundation funding scheme for scientific communication, and has recently received additional funding to further expand the Drug Design Workshop.

Daina A, Blatter M-C, Baillie Gerritsen V, Palagi P, Marek D, Xenarios I, Schwede T, Michielin O and Zoete V. Drug Design Workshop: A web-based educational tool to introduce computer-aided drug design to the general public. J. Chem. Educ. 2017; 94 (3), 335–344; doi: 10.1021/acs.jchemed.6b00596