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Dependence of the Pearson correlation of experimental and MM-PBSA binding affinities on the number Wn of water molecules included in the computation. Cases 1, 2, and 3 correspond to different drug-model bromodonain pairs. Case 1a and 1b differ in the pose selected for starting the computation. The improvement can be significant, but it depends on the system and on the starting point. Reproduced from ref (173). Copyright 2017 American Chemical Society.
