Figure 2.

Distribution of the docking energy. The ranks of the peptide ligands in each generation are shown on the X- and Y-axes. The Z-axis shows the docking energies, which were calculated as follows: (a) docking total energy = electrostatic energies + van der Waals energies + conformational energy of the ligand; (b) interaction energy = total docking energy - conformational energy of the ligand. At the 1^st to the 3^rd generation, the peptides were evaluated by the total docking energy (a); at the 4^th to the 6^th generation, the peptides were evaluated by the interaction energy (b).