Research Article

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

Table 3

The indices of the clusters where the native ligand conformation is located. The clusters are sorted here by lowest energies of their conformations in ascending order; that is, the cluster containing the minimum with the lowest protein-ligand energy has index equal to 1. “inf” means that the native position does not fall into any cluster.

Complex IDMMFF94MMFF94 + PCM
Cluster number with native pose

4FT010139
4FT9291
4FSW412
4FTAinf59
4FV5103
4FV6inf23
1DWC114
1TOMinf2
1C5Y11
1F5L11
1O3P21
1SQO11
1VJ91inf
1VJA22
2P9421
3CEN1inf