ZBHZentrum für Bioinformatik

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...

Crystallographic protein structures sometimes contain multiple conformations of side chains, ligands or even larger protein parts like flexible loops. The PDB format allows the annotation of alternative conformations with so-called AltLoc-Indicators, however most modeling tools do not make use of this valuable information...

Chemical fragment spaces contain billions of molecules. This makes the process of searching them for bioactive compounds computationally challenging. However, searching is not necessarily equal to screening. While search algorithms on the level of molecular topology have been presented already, searching with 3D queries...