Matthias RareyView profile
Professor
Prof. Dr. Matthias Rarey is a computer scientist and Professor at the University of Hamburg's Center for Bioinformatics. He holds a Ph.D. in Computer Science from the University of Bonn (1996) and has been leading the Algorithmic Molecular Design working group since 2002. His research focuses on molecular design algorithms, cheminformatics tools, and 3D bioinformatics. Co-founder of BioSolveIT GmbH Former cheminformatics group leader at Fraunhofer SCAI Former researcher at SmithKline Beecham and Roche Bioscience Head of Helmholtz Data Science Graduate School DASHH Director of Center for Data and Computing in Natural Science (CDCS) Research interests span algorithmic molecular design, cheminformatics, structure-based drug discovery, and machine learning applications in bioactivity prediction. His group developed widely used tools like FlexX, PoseView, and SpaceLight for molecular modeling and fragment space analysis. Recent publications focus on geometric pattern matching in protein-ligand interfaces, combinatorial fragment space encoding, adverse drug reaction network analysis, and efficient shape-based virtual screening. The work emphasizes scalable algorithms for billion-sized compound libraries and integration of machine learning with traditional cheminformatics approaches. Scientific awards include: GMD Award 1996 (Best Dissertation) GMD Award 2000 (Best Project) NRW Wissenschaftspreis 2002 Corwin Hansch Award 2005 Emerging Technologies Award 2011 Norddeutscher Wissenschaftspreis 2020 Academic leadership roles: Founding director of Center for Bioinformatics Co-founder of M.Sc. Bioinformatics and B.Sc. Computing in Science programs Chair of doctoral committee at Faculty of Computer Science Member of EMBL-EBI's Molecular and Cellular Structure advisory board Former Associate Editor of Journal of Chemical Information and Modeling









