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| About Marcus Gastreich (BioSolveIT) |
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Marcus Gastreich heads the Team of Application Scientists at BioSolveIT. The company has a high reputation for the development of the FlexX docking tools and the FTrees similarity comparison engine. The general supplier of premier cheminformatics software has a pronounced focus in Fragment Based Ligand Design.
Gastreich studied chemistry at the University of Bonn in Germany; being happy to get away from the bench, he conducted his doctorate in Theoretical Chemistry and Bioinformatics under supervision of Christel Marian in the Peyerimhoff Group. During his thesis, he worked on ab initio NMR simulations of high performance ceramics and accurate force field development. In the late 90ies, he went to London for a research stay with Julian Gale at Imperial College. Shortly before BioSolveIT had been founded in 2001, he joined Thomas Lengauer's group at Fraunhofer Institute SCAI (formerly known as GMD) in St. Augustin, Germany.
In 2006, Gastreich took the leadership of the Applications Science Group at BioSolveIT.
Marcus' main passions are most certainly his customers, Fragment Based Design, concise chemistry modeling, and clean user interface design. Amongst others, the LeadIT and ReCore user interfaces have his strong imprint. Gastreich is (co/)author of more than a dozen scientific publications and has contributed to several books.
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Fragment-Based Ligand Design: Teaming up Medicinal and Computational Chemists
Marcus Gastreich (BioSolveIT)
Lead discovery often starts from small fragment binders for which experimental evidence has been found in an active site. Development into a lead structure can involve three possible scenarios: a) to grow from these 'needles' into the depths of the pocket; b) merging multiple overlapping binders into a single potent lead; or c) the more difficult prospect of linking two or more fragments into one compound with optimized potency.
These tasks can now be accomplished computationally with a novel software tool, LeadIT, which was primarily designed for mixed medicinal and computational chemistry teams. Synthetically accessible compounds can be generated in seconds using fragment based design by using an indexed 3D fragment library of fragments. We will elucidate the basic principles of the approach and give examples which map onto experimental data and evolve into novel lead ideas. Workshop participants may then proceed to working on individual hands-on exercises and application of the methods to their case study problems.
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