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Fig. 16.2 Rendering portlet and screenshot from a student
'
s animated movie
open for experienced bachelor students and interested people from related
fields, e.g.,
cognitive science or biochemistry. The goal of the lessons is to give students a better
understanding of methods and algorithms for structure-based drug design, with
special focus on molecular docking. The didactic concept consists of the core lecture
accompanied by weekly assignments and tutorials in which the course and exercise
material are reflected. To complement the theoretical concepts, groups of two to three
students have to work on a project beginning at the middle of the course period as a
substitute for weekly exercises. Each group has to present their project to the class
and produce a written report to be delivered at the end of the semester. These projects
are designed to not only impart a comprehensive understanding of the subject, but
also to equip students with practical experience in common tasks and tools in the
c
writing and oral presentation. The assessment of these projects constitutes a sig-
ni
field and to train them to acquire heavily demanded soft skills such as scienti
final grade.
As the course deals with the challenges of modern, especially computer-aided,
drug design, the projects are focused on the performance and comparison of dif-
ferent molecular docking tools. Students were asked to perform docking for sets of
active and decoy ligands to protein targets, which are particularly relevant for the
treatment of multiple diseases. The active sets consisted of 40 ligands with known
binding af
cant part of the
nities for each of the targets. The decoy sets with 1,200 entries each
were selected in such a way that they resembled the general properties of drug-like
molecules, but are inactive (Bauer 2013). The computational needs for this course
easily sum up to more than 20,000 individual docking jobs per docking tool and
protein target. Given that the expertise level of students with programming and
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