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. Author manuscript; available in PMC: 2022 Oct 25.
Published in final edited form as: J Chem Inf Model. 2021 Aug 21;61(9):4266–4279. doi: 10.1021/acs.jcim.1c00856

Figure 2. Distribution of the pIC50 and pKi values of DAT ligands retrieved from ChEMBL.

Figure 2.

Similar to the hERG datasets, we divided the initially retrieved dataset into “binding” and “uptake” datasets according to the experimental methods used (see text and Table S2); in addition, we evaluated the situations for species specific datasets, i.e., hDAT and rDAT. We further filtered them similarly as the hERG dataset (Table S1). The included data for these panels are the final datasets to be used for training. The peak values for each dataset are indicated.