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We are excited to announce the publication of SmartChemist, an innovative web tool designed to enhance communication about organic chemical...

Do you think lipidomics is the diagnostic of the future ? Even if you do not have a mass spectrometer in your office, it might be useful to be able to...

The ProteinsPlus web server is an easy-to-use online resource for analysing, mining and predicting protein-ligand complexes. Since its launch in 2017...

Wir freuen uns, dass unsere Arbeit an chemischen Fragmenträumen auf der GCC mit zwei Preisen der Gesellschaft Deutscher Chemiker e.V. ausgezeichnet...

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...