Elective subject - Computer-Aided Drug Design

We are looking for students from higher semester (6th-8th) with a strong interest in computational drug design. Since an initial literature search is mandatory for all projects, English skills are beneficial. An overview of the potential projects can be found below. If you are interested in one of the projects, please contact the responsible person. For more information on our research have a look at our recent publications.

The students will characterize the binding mode of naltrindole to the delta opioid receptor using a 3D-pharmacophore approach. Several compounds will be docked into the receptor to allow the identification of important features for high affinity ligand binding. (Contact: david.schaller@fu-berlin.de)

The aim of this project is to build a simple computational model that will predict skin penetration (kp-value) by chemical compounds. Therefore visual data mining using parallel coordinates, and filters in Weka software will be used. (Contact: dmitri.stepanov@fu-berlin.de)

Several snake venoms contain peptides that bind to muscarinic receptors with high specificity. This project aims at a classification and evaluation of their structural properties as a starting point for the rational design of subtype selective muscarine receptor modulators. (Contact: m.bermudez@fu-berlin.de)

Since biased signaling (functional selectivity) is an emerging issue in medicinal chemistry, this project aims at a rational explanation of this phenomenon taking the free fatty acid receptor 2 as a model system for studying ligand-dependent effects on receptor dynamics. (Contact: m.bermudez@fu-berlin.de)