ZBHZentrum für Bioinformatik

Computer-readable generic reaction schemes are a fundamental technique in the in silico drug design process.  Due to their complexity and the richness of features represented in a single line, they can be challenging to work with even for experienced users. In our most recent publication first-authored by Uschi Dolfus we...

Together with our colaboration partners Servier and BioSolveIT we are happy to present FastGrow, an index-based rapid fragment growing for structure-based design. Beginning with a fragment in the active site, FastGrow scans through thousands of possible extension fragments in seconds. All details can be found in our most...

Synthesizability is still one of the main obstacles of drug candidates designed in silico.  Computer-aided synthesis planning methods try to tackle this problem as a post-process step of the structural design routine by trying to calculate synthetic pathways for the final structures. In our most recent publication...