Innovative artificial intelligence algorithms for modeling and docking of GPCRs (A07)

• Subject Area: Biophysics ; Biochemistry ; Bioinformatics and Theoretical Biology ; Structural Biology
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 421152132

Project A07 focuses on the development of innovative computational technologies to support G protein-coupled receptor (GPCR) drug discovery. Specifically, we will (i) develop artificial intelligence technologies for the prediction of GPCR structure and dynamics with ALPHAFOLD and ROSETTAFOLD, (ii) integrate limited electron paramagnetic resonance (EPR) / nuclear magnetic resonance (NMR) data with molecular modeling to detect biologically relevant states in an integrative structural biology setup, (iii) employ ultra-large library screening to identify novel agonist, antagonists, and allosteric modulators, and (iv) develop deep learning artificial intelligence structure- and ligand-based scoring functions for ultra-large library screening.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1423: Structural Dynamics of GPCR Activation and Signaling
• Applicant Institution: Universität Leipzig
• Project Head: Professor Dr. Jens Meiler