Figure 1From: Setting up a large set of protein-ligand PDB complexes for the development and validation of knowledge-based docking algorithmsIllustration of the new definition of intermolecular atomic contact. A) Distance criterion: all atoms within a threshold distance are in contact. According to this, the oxygen OA and the carbon are considered as being in contact. B) Surface criterion: two atoms are in contact only if their corresponding surfaces are close enough across an area of at least 1.5 Ã…2.Back to article page