Performance on macrocyclic and non-macrocyclic complex small molecules Sixty-one of the 350 CSMs are macrocyclic, covering 19 out of the 35 targets studied in this work. Our results show that the task of target prediction is more challenging for macrocyclic compounds than for non-macrocyclic ones (Figure and). For the TanimotoCombo score, the top-5, top-10, top-20 and top-40 success rates for non-macrocyclic CSMs were 31%, 38%, 43% and 49%, whereas for macrocyclic CSMs they were just 20%, 25%, 28% and 31%, respectively.