“…After extracting fingerprints and quantifying their similarity, they are clustered using the Butina algorithm, a preferred clustering method in the pharmacological context. − We evaluated distances between molecules by computing the 1-Tanimoto coefficient. After carefully examining the clustering results, we determined the optimal threshold values to be 0.6 for ECFP4 and 0.5 for pharmacophore fingerprints, as shown in Table S1.…”