The application of the standard MM-GBSA method (Nwat = 0) only provided a barely significant increase of ROC AUC value, respect to docking (Table 1 ), while improvements appeared once explicit water molecules were included, as shown by the Nwat = 30 and 60 scenarios (Figure 5 , Figure S15 ).
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An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings.
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