ZBHZentrum für Bioinformatik

Due to the geometric complexity of protein structures, solvent-filled channels and cavities are omnipresent in their crystal arrangements. These channels are of interest for crystallographers, especially when performing soaking experiments, in which small molecules are expected to diffuse through the preformed crystal and...

The use of chemical spaces for drug discovery has become a major focus in the scientific community, highlighting their growing importance. This review paper, co-authored by Malte Korn from the SPP 2363 and published in Current Opinion in Structural Biology, is a concise examination of the current state of chemical spaces...

Detecting binding sites in protein and nucleic acid structures is a crucial starting point for structure-based investigations for enzyme function predictions, virtual screening, and other applications in rational drug design. DoGSite3 now enables a highly robust and reliable detection of small molecule binding sites. It is...