M. Rarey, Hamburg University
Service center: Service center for Biological Data – BioData
COVID-19 poses unprecedented challenges on society, economy, and health systems worldwide. The need for novel and effective means to elucidate new starting points for drug development is immense. Currently, we are engaged in exploiting and further developing the ProteinsPlus service to enable drug repurposing on promising COVID-19 targets.
In close cooperation with the DESY, the Universität Hamburg, the Universität Lübeck, and the Fraunhofer Institute for Molecular Biology and Applied Ecology (IME), we are searching for new inhibitors of a SARS-CoV-2 (2019-nCoV) target by a combined high-throughput crystallographic and computational effort. The obtained crystal structures for selected compounds of the Fraunhofer IME screening port (app. 5,700 compounds) can be investigated through the ProteinsPlus tools. Our docking algorithm JAMDA will be applied to propose interesting library candidates which might be suitable for drug repurposing approaches. In this context, we are also investigating the applicability of our Index-based interaction pattern search tool GeoMine to support drug repurposing studies for the treatment of COVID-19 infections.
Both methods, JAMDA and GeoMine, will soon be available on the ProteinsPlus server. They will hopefully foster our understanding of promising viral targets to speed up the usually time-consuming process of drug development.