We generated a 14ns long MD trajectory for each of the protein-ligand complexes in explicit solvent and then reevaluated the binding scores using end-point MM-GBSA calculations. The MD simulations were performed using the pmemd.cuda module of Amber18 simulation package . We added partial charges to the ligand atoms using the Antechamber program (from Amber 16 package ) and AM1-BCC charge model . The simulated system was prepared using tleap (also available in Amber16 package) and used Amberff99sb , GAFF version 1.8 and TIP3P water for the protein, ligand and water force field respectively. The protein-ligand complex was placed in a cubic simulation box with 10 Å of water surrounding the complex. We next added Na+ and Cl-ions to neutralize the system and to ensure a salt concentration of 0.1M. The protein heavy atom-hydrogen bonds were constrained using SHAKE. The simulation used a time step of 2 fs. Particle mesh Ewald method was used to evaluate long-range electrostatic interactions with 9.0 Å cutoff for the real space electrostatics and van der Waals forces.