A COMPUTER-AIDED DRUG DISCOVERY SYSTEM FOR CHEMISTRY OUTREACH AND TEACHING

摘要

The e-malaria project engages students in a research project to find new anti-malarial compounds. Combining many elements pedagogical research has repeatedly shown to enhance student understanding and retention of material. The project is implemented using distributed computing techniques. This provides access to greater computing power and allows a much more complex and detailed formulation of the drug design problem to be tackled for research, teaching, and learning. Students design molecules in a sketcher program that closely resembles industry standards such as ISIS Draw. The molecules are then converted from the flat sketch into a viewable 3D molecule. At this stage molecules that are not chemically reasonable are failed and a report is given to the student explaining why the molecule was rejected. Accepted molecules are then submitted for docking calculations, and the software reports back a score to the student how well the molecule docks with the target. This score is broken down to show the contribution from the different intermolecular forces and also contains a report on the internal strain of the molecule giving and indication of stability. The project is supported by workshops and online activities, allowing students to take part individually or as part of a class. Colleagues from the University of Southampton have also agreed to monitor a forum, posting replies to students' queries allowing school students further insight into the world of research and to benefit from their expertise. Teachers have been impressed by the project's flexibility, some using the software to illustrate molecular properties alone, while others embrace the research aspects arranging competitions in school. Experience shows that many students continue using the system after the school has finished using it in class. This authentic activity has generated a lot of interest from A-level students, with those working on the project particularly energized by the fact they are taking part in research with an application in the real world. With the public perception of science being so low, the project shows students taking part that scientific research is interdisciplinary, team based and vital to solving many worldwide problems. Through talking to students it is clear their opinions of scientific research are changed after taking part. After successful trials with A-level students and a road-show version used for public events, the project team is now keen to expand the support, allowing the project to be used with GCSE and undergraduate students where the system has been used to support investigations of drug modelling and QSAR approaches.