Due to the increasing amount of publicly available protein structures searching, enriching
and investigating these data still poses a challenging task. The Proteins Plus web service …

Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …

Molecular docking is a standard technique in structure-based drug design (SBDD). It aims to
predict the 3D structure of a small molecule in the binding site of a receptor (often a protein) …

The Torsion Library is a collection of torsion motifs associated with angle distributions,
derived from crystallographic databases. It is used in strain assessment, conformer …

The systematic search for new drugs is expensive and time-consuming. The process of drug
discovery is more and more supported by computer aided drug design. Applications such as …

Computational drug design relies heavily on three-dimensional protein structures. They are
the foundation for analyzing binding poses as well as developing new ideas for small …