Computational drug design
Our research interest is to develop and improve molecular modeling methods, while learning from experimental biology and chemistry. Although traditional structure- and ligand-based modeling will always stay a part of our work, we are currently engaging in prediction of multi-target activities, off-target effects and toxicity.
A few key papers:
- S. Noha, A. Atanasov, D. Schuster, P. Markt, N. Fakhrudin, E. Heiss, J. Rollinger, H. Stuppner, V. Dirsch, G. Wolber*. Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques. Bioorg. Med. Chem. Lett., 21(1):577-583 (2011). DOI: 10.1016/j.bmcl.2010.10.051
- T. Seidel, G. Ibis, F. Bendix, G. Wolber*. Strategies for 3D pharmacophore-based virtual screening. Drug Discovery Today: Technologies, 7(4): e221-e228 (2010). DOI: 10.1016/j.ddtec.2010.11.004
- J. Kirchmair, S. Distinto, P. Markt, D. Schuster, G. M. Spitzer, K.R. Liedl, G. Wolber*. How to optimize shape-based virtual screening: Choosing the right query and including chemical information. J. Chem. Inf. Model., 49(3): 678-692. (2009) DOI: 10.1021/ci8004226
- G. Wolber*, A. Dornhofer, and T. Langer. Efficient overlay of small molecules using 3-D pharmacophores. J. Comput.-Aided Mol. Design, 20: 773-788 (2006) DOI: 10.1007/s10822-006-9078-7
- G. Wolber*, T. Langer. LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. J. Chem. Inf. Model, 45(1); 160-169 (2005). DOI: 10.1021/ci049885e
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