Structure Based Drug Discovery Features
Ligands can be docked with one click in the graphical user interface, or through a wizard, allowing customization of sampling and output. Huge molecule libraries are handled in Molecule Tables for use in virtual screenings. Ligands can be modified directly in the binding site to optimize protein interaction. The binding modes of ligands, being co-crystallized or resulting from docking, can be inspected in detail using automatically generated visualizations of the interactions between ligand and docking target.