ZBHZentrum für Bioinformatik

Synthesizability is essential for compounds designed in silico. Regardless, synthetic accessibility is often considered only as an afterthought in the design and optimization process. In addition, the trend with modern computer-aided drug design methods is going toward full automation and away from the possibility of...

Interested in the structural change induced by single mutations? MicroMiner is a new tool that provides large-scale data on the structural details of single mutations for mutation analysis, mutation effect, and structure prediction. We extracted all examples (>250 million) of amino acid pairs in protein structures from the...

Due to the geometric complexity of protein structures, solvent-filled channels and cavities are omnipresent in their crystal arrangements. These channels are of interest for crystallographers, especially when performing soaking experiments, in which small molecules are expected to diffuse through the preformed crystal and...