Figure 7

Restricted sampling with RotBUS. A) Diagram of the chosen points to be explored, when there is available external information on the expected binding regions. Red dot is the expected interface residue. Red lines represent the directions selected for sampling (the one corresponding to the expected interface residue, and the neighbour directions). B) CAPRI target 26 receptor and ligand respectively. The residues depicted in red are expected to be in the interface, the arrows in blue account for the selected directions to be explored in both receptor and ligand molecules.