Therefore, collected IC50 were used assuming they equal Ki. Therefore, in this study 10 μmol/L was set as the reference criteria to judge whether the MATE1-mediated DDI risk can be negligible or not. In total the number of compounds labelled as positive (inhibitor) is 101, and as negative (non-inhibitor) is 124. We investigated the chemical space present in the dataset comparing United States Food and Drug Administration (FDA) approved drugs from DrugBank (version5.1.8) through using Uniform Manifold Approximation and Projection (UMAP) . For the input we calculated a similarity matrix with ECFP4 (1,024 bit, radius: 2) chemical descriptors 36 . ECFP4 was calculated using the corresponding RDKit (version 2020.09.01) Chem functions 37 AllChem.