Description: In the previous two funding periods as well as in light of our contribution to the SFB35 (sfb35.at) and the RESOLUTE project (www.re-solute.eu) we are developing ligand- and structure-based models for ligands of the neurotransmitter transporters SERT, DAT, and NET as well as for the GABA transporters. In this project we will focus on the molecular basis of ligand-transporter selectivity (both for SERT/DAT/NET and for GAT1-4), as well as expand our studies to the taurine and carnitine transporter. The project combines data science approaches (creating and curating data sets from public data repositories via semi-automatic tools) with ligand and structure based in silico approaches (creating protein homology models, performing QSAR analyses, pursuing experimental data driven docking) and virtual screening. Furthermore, proteochemometric methods as well as the PaMLAC approach (Paired Mutant Ligand Analogue Complementation Assay) as described by Celik et al. for SERT (JACS 2008) will be implemented. Binding hypotheses retrieved will be experimentally validated by our collaboration partners in the consortium and will form the basis for virtual screening campaigns. Most promising compounds retrieved will be subject to structural modifications (Mihovilovic and Maulide lab) and further experimental characterisation (Sitte lab, external collaboration Wellendorph). Furthermore, the concept might be generalised for other transporter and ion channels.
Deadline: Open until filled
How to apply: Please upload your CV and a letter of motivation combined in one .pdf file here.
