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Biological Chemistry

Computational Chemistry Prize To Rarey And Schomburg

by Linda Wang
October 24, 2011 | A version of this story appeared in Volume 89, Issue 43

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Credit: Courtesy of Matthias Rarey
Rarey
Matthias Rarey
Credit: Courtesy of Matthias Rarey
Rarey

Matthias Rarey, managing director of the Center for Bioinformatics at Hamburg University, in Germany, and Karen Schomburg, a Ph.D. candidate in Rarey’s research group, were awarded the ACS Division of Computers in Chemistry’s Emerging Technologies in Computational Chemistry Prize. Rarey presented their research on a simple visualization technique for complicated chemical substructures during the ACS national meeting in Denver in August.

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Credit: Courtesy of Karen Schomburg
Schomburg
Karen Schomburg
Credit: Courtesy of Karen Schomburg
Schomburg

At the Center for Bioinformatics, Rarey is developing new algorithms for problems occurring in molecular design. For example, he developed the molecular docking software package FlexX, which is among the most widely used codes for virtual screening.

Schomburg’s research is on inverse virtual screening, which is a computational technique used, for example, to help spot potential drug side effects.

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