Merging these datasets yielded a total of 442,274 entries; a compound could have multiple readings. This dataset was then processed to determine the binary activity of each compound. Specifically, for each compound, the scores were grouped, and three criteria were assessed: the median % inhibition of primary screens was ≥ 35%, the median % inhibition of retest screens was ≥ 35%, and the compound did not match a PAINS filter. A compound was deemed active if it met all three conditions. Finally, the training dataset was constructed such that it contained one row per compound that included its binary activity label and its median inhibition score based on all recorded primary inhibition scores.