A SAS map plots structure similarity on the X-axis and activity difference ( similarity and large potency differences, indicating potential ACs . This quadrant by the structural similarity (calculated with the Tanimoto's coefficient and the ECFP4 fingerprint) threshold was set at 0.18, while the ∆𝑝𝐼𝐶 50 threshold was 1.46, retaining only compound pairs that exceeded these thresholds and affording 1137 pair-wise comparisons within the defined region. Structure pairs with SALI values greater than five yielded 78 pairwise structures, overall structural similarity score above 0.5. Figure