ZBHCenter for Bioinformatics

Protein kinase research encounters several challenges, the most serious one being the improvement of inhibitor selectivity through compound optimization and covalent inhibitor design. In our recent publication, we face these challenges by applying data mining in the Protein Data Bank through the tool GeoMine. It is an...

Maximum Common Substructure (MCS) Searches are a common problem in Cheminformatics.
For the first time, we (AMD group, Prof Rarey) provide a tool efficiently calculating the MCS between a given query and compounds in non-enumerated fragment spaces, like commercial make-on-demand compound libraries. Today, more than 30...