Christian Fellinger, BSc MSc


Thesis title: "Development of Grid-based Methods for Better Prediction of Ligand Binding in Computer-aided Molecular Design"

Thesis outline: My doctoral thesis aims to enhance the speed and, ideally, the accuracy of predicting binding affinities of Protein-Ligand complexes. Achieving this goal requires finding appropriate yet computationally efficient descriptors. Fortunately, pharmacophores offer a perfect foundation for this purpose. In addition, precomputable GRAIL maps will be utilized to further enhance the speed of these calculations. This thesis project is part of CD-Lab MIB and involves close collaboration with industry partners.

Supervisors: Thierry Langer, Christian Schröder