2025 Skolnik AWARDED TO Prof. Matthias Rarey

The American Chemical Society Division of Chemical Information is pleased to announce that Prof. Matthias Rarey has been selected to receive the 2025 Herman Skolnik Award for his contributions to the development of foundational algorithms in Cheminformatics, education & training in the field of Cheminformatics and his activities bridging academia and industry.

Prof. Rarey’s research has concentrated primarily on methods for ligand-based and structure-based molecular design. His early work focused on the development of novel techniques for flexible ligand-protein docking and his postdoctoral research at SmithKlineBeecham resulted in the Feature Tree concept, an approach to the representation and searching of small molecules by reduced-graph structures that has found particular application for exploring combinatorial chemistry and fragment spaces, and for scaffold-hopping searches in chemical databases. More recent studies have led to novel approaches for the drawing and visualization of molecular structures, chemical patterns, and biological macromolecules, for de novo design, for the analysis of protein binding sites and torsion-angle distributions, and for 3D shape similarity.

While much of his published work is accompanied by freely accessible software, he has exemplified translational research by commercialization of his research via BioSolveIT GmbH, a scientific software company for virtual screening and lead discovery of which Prof. Dr. Rarey was one of the co-founders in 2002. Examples of systems derived from his research include the FlexX protein-ligand docking program, PoseView for generating 2D diagrams of complexes with known 3D structures, FTrees for similarity searching in chemical spaces, HYDE for scoring hydrogen bond and dehydration energies in protein-ligand complexes, and ReCore for scaffold-hopping in lead-discovery programs. Recently, SpaceLight and SpaceMACS were added enabling topological similarity searching in combinatorial make-on-demand catalogues like Enamine REAL for the first time.

Prof. Rarey obtained MSc and PhD degrees in computer science from Paderborn University and University of Bonn in 1992 and 1996 respectively. Following positions at GMD and the Fraunhofer Institute for Algorithms and Scientific Computing with outward stays at SmithKline Beecham (Philadelphia) and Roche (Palo Alto), he became the founding director of the Center for Bioinformatics at the University of Hamburg in 2002. As Director, he established new teaching programs in Bioinformatics (including Cheminformatics) and in Computing in Science Many students from these programs have gone on to undertake PhD research and then to work in industry in the life sciences.

Within the Center, he leads the Research Group for Computational Molecular Design, focusing on the development of new algorithms for addressing problems in molecular design, in visualization and in Cheminformatics more generally. His commitment to education is evidenced by many of his students emerging as leaders in the field as a result of his mentorship. He is also one of the spokespersons of the DASHH Helmholtz Graduate School for the Structure of Matter jointly established with the Deutsches Elektronen-Synchroton DESY and the Technical University of Hamburg. From 2014-2023, Prof. Dr. Rarey was an Associate Editor of the ACS Journal of Chemical Information and Modeling. He has published extensively, accruing more than 18,000 citations, and has received multiple awards, most notably the 2005 Corwin Hansch Award of the QSAR and Modelling Society and the Emerging Technologies Award of the ACS Division of Computers in Chemistry in 2011.

The prize consists of a $3,000 honorarium and a plaque. Prof. Rarey will also be invited to organize an award symposium at the Fall 2025 ACS National Meeting to be held in Washington, D.C.