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 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).

Design of a drug discovery course for non‐science majors

“…an imbalance in the four humors), strides to systematize the use of medicinals (description of herbals in De Materia Medica ), observations about proper dosage, philosophies regarding monopharmy versus polypharmy, evidence of successful therapies, and the “first” clinical trial aboard the HMS Salisbury. [18] The timeline ends at the beginning of the modern era of scientific discovery, with the observation that tree bark contains many components, and that isolated components are the active principles that prompt medicinal effects. [18] The goals of this introductory unit are to convey that scientific thought evolves over time and to motivate students to build their molecular worldview so that they can understand what active principles are, how they can be isolated, and how they elicit a biological effect to enhance human health.…”

“…[18] The timeline ends at the beginning of the modern era of scientific discovery, with the observation that tree bark contains many components, and that isolated components are the active principles that prompt medicinal effects. [18] The goals of this introductory unit are to convey that scientific thought evolves over time and to motivate students to build their molecular worldview so that they can understand what active principles are, how they can be isolated, and how they elicit a biological effect to enhance human health. No laboratory is offered during this unit.…”

“…In addition to offering a unifying theme for covering chemistry and biochemistry concepts in the classroom, the drug discovery theme is rife with possibilities for inquirybased laboratories. Previously described laboratory-based activities, including molecular modeling of pharmaceuticals [11,12], thin-layer chromatography-based analysis of analgesics [13,14], chemical synthesis of aspirin [15], screening of molecules for antimicrobial activity [16,17], and computer-aided drug design [18], fit seamlessly under the drug discovery umbrella. Further, drug discovery is a multidisciplinary topic that has connections to the history of scientific thought, the sociology of access to healthcare, the neuroscience of drug addiction, the public health impacts of antibiotic resistance, the economics of drug pricing, the laws behind patent protection, and the government oversight of pharmaceuticals, on top of the underpinning chemistry and biochemistry concepts.…”

Educational Tools to Introduce Computer-Aided Drug Design to Students and to the Public at Large

“…The biological context and usage of the workshops are extensively provided in dedicated Web pages and in a previous article. [6] The main goal of these on-line workshops is to let the user enter the iterative cycle of designing and optimizing a molecule to make it a strong ligand for the protein target. This is achieved by hiding the technical complexity behind a simple and user-friendly interface, and by using enough approximations to keep the calculation time short (about two minutes or less) for the process to be truly interactive.…”

Drug Design – An experiment for chemistry class during preparation for the A‐levels

“…Entsprechend wurde das Thema Wirkstoffentwicklung (oder Teilaspekte davon) in den letzten Jahren wiederholt mit Bezug zur gymnasialen Oberstufe aufgegriffen. Es wurden mehrere Anläufe unternommen, es für den schulischen Einsatz zu erschließen , was ebenfalls seine Zukunftsrelevanz und Aktualität mit Blick auf die Chemiedidaktik unterstreicht. Auch zum Einsatz in der Hochschullehre wurden mehrere Publikationen zur Thematik veröffentlicht .…”