AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility
Fig 9
Heat map of ligand-flexible receptor atomic contacts reproduced in docked poses.
The 43 systems reported in this table are the ones for which ADFR correctly reports the docked solution (i.e. ligand RMSD < 2.5Å). The rank of the solution among 50 GA runs is reported. White cells correspond to flexible side-chains not interacting with the ligand in either the holo or the docked complex. Grey cells indicate interactions formed in the docked solution, which do not exist in the holo complex. The remainder of the cells is colored using a red to green color scale indicating the percentage of holo interacting atomic pairs reproduced by the docked solution. A green cell (rate of 100%) indicates that every pairwise atomic interaction between ligand atoms and the side-chain atoms of the residue corresponding to that cell are reproduced in the docked solution. The histogram displays the percentage of holo interactions that are reproduced across all 12 side-chains for every ligand. The ligand reproduced at least 57.1% of all the interacting pairs in the holo complex, with an average of 79.8% interactions.