Heat map of ligand-flexible receptor atomic contacts reproduced in docked poses.

<p>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 <i>holo</i> or the docked complex. Grey cells indicate interactions formed in the docked solution, which do not exist in the <i>holo</i> complex. The remainder of the cells is colored using a red to green color scale indicating the percentage of <i>holo</i> 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 <i>holo</i> 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 <i>holo</i> complex, with an average of 79.8% interactions.