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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...

If you are clever, you can optimise RNA sequences as if they were smooth, continuous objects. If you are even cleverer, you can optimise parameters as...

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...

Wir freuen uns, Ihnen mitteilen zu können, dass die DECHEMA und die Universität Hamburg die German Conference on Bioinformatics (GCB) 2023 auf dem...

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...

Die Juni-Ausgabe des News-Journals c&en der Amerikanischen Chemischen Gesellschaft (ACS) berichtet über die Navigation im chemischen Raum für die...

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