Drug Design Workshop: A Web-Based Educational Tool To Introduce Computer-Aided Drug Design to the General Public

• Published in: Journal of chemical education 2017-03, Vol.94 (3), p.335-344
• Main Authors: Daina, Antoine, Blatter, Marie-Claude, Baillie Gerritsen, Vivienne, Palagi, Patricia M, Marek, Diana, Xenarios, Ioannis, Schwede, Torsten, Michielin, Olivier, Zoete, Vincent
• Format: Article
• Language: English
• Subjects: Anti-inflammatory agents; Biochemistry; Bioinformatics; CAD; Cancer; Cancer therapies; Computer aided design; Computers; Cooperative Learning; Design; Drug Therapy; Drugs; Education; Educational Technology; Foreign Countries; High School Students; Immunotherapy; Medicine; Molecular Structure; Molecules; Multiple objective analysis; Narcotics; Optimization; Organic chemistry; Pharmacology; Program Effectiveness; Science Instruction; Science Process Skills; Student Attitudes; Teachers; Teaching Methods; Technology Uses in Education; Therapy; Web Sites; Websites; Workshops
• ISSN: 0021-9584; 1938-1328
• DOI: 10.1021/acs.jchemed.6b00596

Due to its impact on society, the design of new drugs has the potential to interest a wide audience, and provides a rare opportunity to introduce several concepts in chemistry and biochemistry. Drug design can be seen as a multiobjective cyclic optimization process. Indeed, it is important to develop the understanding not only that a drug is generally an effective ligand for a protein of therapeutic interest, but also that these molecules need to have drug-like properties. Computer-aided drug design and bioinformatics approaches play a fundamental role in addressing these different challenges. Here we introduce a new freely available integrated web-based educational tool, Drug Design Workshop, which presents the basics of drug design and provides anyone with access to computational methods and resources to conceive and evaluate molecules for their potential to become actual drugs. We provide 3 examples of drug design targets for the discovery of common or state-of-the-art drugs, which can be used by educators to introduce easily the different concepts related to drug discovery: anti-inflammatory agents and drugs for immunotherapy or targeted cancer therapy. Since 2015, the workshop has been successfully given to over 1,500 people. The Web site was optimized on the basis of the positive and constructive comments from high-school teachers and students (15–19 years old).