ZBHZentrum für Bioinformatik

At the high-brilliance X-ray light source PETRA III of the Deutsches Elektronen Synchrotron, researchers were screening repurposing libraries for novel potentially safe inhibitors of the SARS-CoV-2 main protease. We, the research group AMD (Prof. Rarey), are honored to be part of the team searching for potential drugs and...

The maximum common substructure (MCS) problem has many applications in science. In cheminformatics, it is used to detect molecules with common building blocks and scaffolds. So far, algorithms exist for the connected and disconnected variant of the MCS. We now develope an algorithm named RIMACS able to control the number...

The January Issue of Journal of Chemical Information and Modeling features the ZBH publication on the software SpaceLight on its cover. SpaceLight is the first tool allowing similarity searching in large chemical spaces like make-on-demand chemical catalogs. Thanks to efficient algorithms, a standard PC is enough to search...