Correlation statistics for ranked methods in the cyclodextrin phenothiazine challenge were low, with the R 2 values ranging from 0.00 to 0.14 and t -0.11 to 0.29 (Figure ). The ATM/FFENGINE/TIP3P/HREM method achieved the best R 2 and t values of 0.14 and 0.29 among ranked approaches. When considering ranked and non-ranked methods, end-point calculations with MM-PBSA/GBSA had the highest R 2 and t values (Table ).