Figure 2

Initially low-scored docking solutions might be important and considered with the use of DockAnalyse. (a) Firstly, the best solutions of the original results of the PPD program with each RMS deviation values calculated are shown. Below, these optimal solutions are highlighted in the graphical representations provided by DockAnalyse. These configurations can be interpreted as a binding site with a high level of constraints that seem to describe an interaction pocket. Despìte not belonging to any representative cluster, their high interaction energies reveal this type of static contact. (b) A section of the raw output datafile of the PPD program as well as two of the graphical representation outputs obtained with DockAnalyse for these same data are depicted. The most representative DockAnalyse solution is highlighted in the three sections showing the ability of this new application to consider important alternative solutions.