Next, in order to examine the validity of docking pose used in this study, we checked the docking pose of cimetidine. Because this compound is a clinical MATE inhibitor , although no bound X-ray structure is published, we can compare the docking poses obtained in our work to a previous study . The results are shown in Figure and. The NH moiety of the azole formed a hydrogen bond with Glu389, the azole ring can also form a π-interaction with Tyr299, and the cyanoguanidine moiety formed a hydrogen bond with Gln49. The interactions with Glu389 and Tyr299 were consistent with the previous report; and although the interaction with Gln49 was not reported, the position of the compound was consistent with the previous study . Hence we concluded that the quality of our docking poses passed this plausibility check by comparison with a previous study. . Regarding the MM-GB/SA regression model (Figure ), if the predicted value is below 10 μmol/L, the predicted class is considered positive. Conversely, if the predicted value exceeds 10 μmol/L, the predicted class is considered negative. When applying the classification threshold overall accuracy and ROC-AUC were relatively high at 0.684 and 0.742, respectively, and its specificity was 0.742; precision and sensitivity were somewhat lower at 0.660 and 0.614, respectively. However, considering the best AUC of the previous best ML model was 0.78 [J Med Chem. 2013;56(3): 781-795] , we can see that MM-GB/SA scores have the large impact for the prediction of MATE1 inhibitory activity.