For compound optimization, we performed transformations based on the arbitrary test compound (Compound A) shown in Figure . Using compound pairs from MMP data, we computed 160,381 difference vectors. Adding these vectors to the Morgan fingerprint of Compound A, we obtained 225 valid fingerprints that did not contain any negative elements. Reconstructing and evaluating SMILES strings from these fingerprints, 223 mapped to valid chemical structures, 106 of which were identical to Compound A and 117 that were different from Compound A. Among the 117 different compounds, 44 duplicated transformations, 19 had incorrect transformations, and 54 (75%) contained the transformations expected from the MMP analysis. Figure shows some examples of correct transformations from Compound A.