The structures selected in the previous stage followed the heating and equilibration protocol already described to finally obtain for each one a trajectory of 100 ns, which was used to perform an MMGBSA calculation. Graphs of Gibbs free energy (∆G) binding versus time were used in a program created in our group to filter the best structures to move on to the next stage of virtual screening. This program calculates the average ∆G every 10 ns, and compares it with the previous averages, determining if this latter average deviates by more than twice the standard deviation calculated until that moment. If the given trajectory has a ∆G versus time that is stable at least for the final 25% of the trajectory we consider that the evolution of ∆G versus time is good and that structure proceeds to the next stage. The next step consists of an increase of the MD run with additional 100 ns and a re-analysis of the MMGBSA results against time to further filter the structures that will pass to the final stage. Finally, after obtaining a total of 500 ns of MD, an automatic selection of compounds whose profile of ∆G versus time is stable is obtained in the same way, although this time the criterion is hardened to require that it be so at least during the final 50% of the trajectory. The final analysis of the structures was also carried out manually, and the final selection of compounds proposed for experimental evaluation was made by visual inspection and manual comparison of the energy profiles against time, final values of ∆G, LE (ligand efficiency) and strength of established hydrogen bonds as determined with cpptraj.