Fig. 1

Example of synthetic protein-ligand complex. Green ligand atoms represent Carbons, red atoms denote Oxygens and blue atoms denote Nitrogens. The blue spheres represent synthetic residues with type ‘Hydrogen Bond Acceptor’ (HBA), whilst the red spheres represent synthetic residues with type ‘Hydrogen Bond Donor’ (HBD). The amine group is 2.8 Å away from a synthetic residue with type HBA; as the distance is less than the 4 Å specified by the deterministic binding rule, we consider this example to be active. While the carbonyl is 4.5 Å away from the nearest synthetic residue of with type HBD (and therefore does not interact with it), under the Polar generative process only a single interaction is needed for binding