In the dataset, all SLC6 members except BGT1 shared identical binding pockets across different organisms. We excluded duplicate entries to avoid conflicting data points, such as identical descriptors of the same molecule tested on Homo sapiens and Rattus norvegicus serotonin transporters. The cleanup protocol included: (i) considering data from individual targets with identical binding sites across organisms, (ii) retaining data points tested against a single organism, (iii) retaining only Homo sapiens data when a molecule was tested against it and another organism, and (iv) opting for Rattus norvegicus data over Mus musculus data due to its larger dataset size when a molecule was tested on both. Finally, in the case of multiple pchembl values for the same InChI code/target pair, the data points were merged into one, the mean and standard error of the mean (SEM) of the pchembl values were calculated, and if SEM > 0.2, the data point was removed.