Research
Jürgen Bajorath, Dr. rer. nat.Professor of Life Science Informaticsphone: +49 (0)2 28 / 2 69 93 06 |
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| 1988 | Ph.D. in Biochemistry, Free University Berlin |
| 1989-1991 | Postdoc, Biosym Technologies, San Diego |
| 1991-1997 | Principal Scientist, Bristol-Myers Squibb Pharmaceutical Research Institute, Seattle |
| 1997-2004 | Senior Director, AMRI Research Center, Seattle |
| 1995-2004 | Professor, Department of Biological Structure, University of Washington, Seattle |
| since 2004 | Full Professor and Chair, Department of Life Science Informatics, University of Bonn |
Research Interests
Development of computational methods for application in chemical biology and the life sciences. Among others, current projects include the development of (1) algorithms to navigate high-dimensional chemical spaces and search for novel active compounds, (2) molecular fingerprints for similarity searching that are not affected by molecular complexity and size effects and that are directed against specific compound classes, (3) methods to estimate recall rates in virtual compound screening, (4) functions for the prediction of structure-activity characteristics of ligand sets, and (5) approaches for the analysis of selectivity differences between members of target protein families and the identification of selective ligands.
Key publications
Batista J & Bajorath J. Similarity searching using compound class-specific combinations of substructures found in randomly generated molecular fragment populations, ChemMedChem 3, 67-73, 2008.
Stumpfe D, Ahmed H, Vogt I & Bajorath J. Methods for computer-aided chemical biology, part 1: design of a benchmark system for the evaluation of compound selectivity. Chem Biol Drug Design 70, 182-194, 2007.
Peltason L & Bajorath J. Correlation of similarity and potency of enzyme inhibitors uncovers the presence of heterogeneous structure-activity relationships and variable activity landscapes within active sites. Chem Biol 14, 489-497, 2007.
Shoda M, Harada T, Stahura FL, Himeno T, Shioziri, S, Kogami Y, Kouji H & Bajorath J. Virtual screening leads to the discovery of an effective antagonist of lymphocyte function-associated antigen-1. ChemMedChem 2, 515-521, 2007.
Vogt M, Godden JW & Bajorath J. Bayesian interpretation of a distance function for navigating high-dimensional descriptor spaces. J Chem Inf Model 47, 39-46, 2007.
Eckert H & Bajorath J. Determination and mapping of activity-specific descriptor value ranges for the identification of active compounds. J Med Chem 49, 2284-2293, 2006.