With the growth of protein structure data, the analysis of molecular interactions between
ligands and their target molecules is gaining importance. PLIP, the protein–ligand …

The characterization of interactions in protein–ligand complexes is essential for research in
structural bioinformatics, drug discovery and biology. However, comprehensive tools are not …

We herewith present a novel and universal method to convert protein–ligand coordinates
into a simple fingerprint of 210 integers registering the corresponding molecular interaction …

Protein–ligand and protein–protein interactions play a fundamental role in drug discovery. A
number of computational approaches have been developed to characterize and use the …

Essential roles in biological systems depend on protein-ligand recognition, which is mostly
driven by specific non-covalent interactions. Consequently, investigating these interactions …

Computational methods play a pivotal role in drug discovery and are widely applied in
virtual screening, structure optimization, and compound activity profiling. Over the last …

CH… pi interactions are a class of non-covalent interactions found in different molecular
systems including organic crystals, proteins and nucleic acids. High-resolution protein …

The ever-growing number of protein-ligand complex structures can give fundamental
insights into protein functions and protein-ligand interactions, especially in the field of …

The formation of molecular complexes between proteins and small organic substances is a
fundamental concept of life. Biochemical experiments from X‐ray crystallography to …

We present CSD-CrossMiner, a novel tool for pharmacophore-based searches in crystal
structure databases. Intuitive pharmacophore queries describing, among others, protein …