News: Algorithmisches Molekulares Design

Examining the similarity between interfaces of protein-protein complexes can provide valuable insights into protein functions and assist in drug...

Drug discovery and design pose various challenges such as drug repurposing, analysis of protein-ligand and protein-protein complexes, ligand...

Redocking the PDB - How to get an honest estimate on docking success rate?

Docking tools are usually evaluated on relatively small subselections of...

Synthesizability is essential for compounds designed in silico. Regardless, synthetic accessibility is often considered only as an afterthought in the...

Interested in the structural change induced by single mutations? MicroMiner is a new tool that provides large-scale data on the structural details of...

Due to the geometric complexity of protein structures, solvent-filled channels and cavities are omnipresent in their crystal arrangements. These...

The use of chemical spaces for drug discovery has become a major focus in the scientific community, highlighting their growing importance. This review...

Detecting binding sites in protein and nucleic acid structures is a crucial starting point for structure-based investigations for enzyme function...

Crystallographic protein structures sometimes contain multiple conformations of side chains, ligands or even larger protein parts like flexible loops...

Chemical fragment spaces contain billions of molecules. This makes the process of searching them for bioactive compounds computationally challenging...

The superposition of small molecules is still one of the main pillars of ligand-based drug discovery. It is a standard technique in molecular modeling...

We are pleased to announce that DECHEMA and Universität Hamburg will host the German Conference on Bioinformatics (GCB) 2023 on the DESY Campus in...

Computer-readable generic reaction schemes are a fundamental technique in the in silico drug design process.  Due to their complexity and the richness...

Together with our colaboration partners Servier and BioSolveIT we are happy to present FastGrow, an index-based rapid fragment growing for...

Synthesizability is still one of the main obstacles of drug candidates designed in silico.  Computer-aided synthesis planning methods try to tackle...

The June issue of the News-Journal c&en of the American Chemical Society (ACS) reports on navigating chemical space for the development of new drugs...

Large collections of compounds are nowadays given in a combinatorial fashion since they are too large to be presented in an enumerated way...

Three members of the Algorithmic and Molecular Design (AMD) group lead by Prof. Dr. Matthias Rarey have won awards at the 17th German Conference on...

Predicting molecular protein adaptations is a key challenge in protein engineering. In our recent publication we analyze adaptations of protein...