Evaluation of Docking Target Functions by the Comprehensive Investigation of Protein-Ligand Energy Minima

Figure 1

The dependence of the local minima set updates number () on the total number of the performed “test optimizations” () is presented for 1SQO (black lower line) and 1VJA (red higher line) protein-ligand complexes. The saturation means that is not changed with the increase of . The target function was the MMFF94 energy in vacuum.