Section: New Results

Docking of cyclic molecules

In 2018 we participated in a docking Grand Challenge 4, which was organized by the Drug Design Data Resource (D3R) group. The goal was to predict correct poses and affinities of ligands binding the beta secretase 1 (BACE) receptor. Most of the ligands were macrocyclic. The challenge answers and results were fully released in February 2019. Upon that we started analyzing our protein-ligand docking strategy and wrote a corresponding paper [5].