Introductory seminar to computer-aided drug design, including structure- and ligand-based methods. Briefly, computer-aided drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. In this seminar, the students will independently acquire knowledge about topics in the context of structural bioinformatics. Topics include homology modelling, target assessment, molecular docking, in-silico screening (molecular fingerprints, chemical similarity), ADME and toxicity predictions (QSAR, machine learning), and more.
The students can select a topic from the presented drug development pipeline and (under guidance) will collect material (papers, data and algorithms). At the end of the seminar, they will present the topic as well as an application of such.
It is advisable/helpful (but not mandatory) to attend the practical course ‘Using open source software and libraries for data analysis and computer-aided drug design’ (Volkamer, WiSe 2016/17, block seminar at the end of february) or ‘Current questions of structural bioinformatics’ (Preissner/Banerjee) before.
The set-up of the course will depend on the number of attending students. Preferably, we will have a bi-weekly meeting (half-day) till mid-June, followed by a weekly presentation round (4 dates à 2 hours) till the end of the semester.
More details will be discussed in a preliminary meeting. Date tbd at Charité, Mitte.