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

Abstract

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 educa...