We utilized BUTINA clustering on the QSAR training dataset, employing active molecules targeting VEGFR-2, to identify 10 centroids, as depicted in Fig. . A scatter plot representing these clusters is illustrated in Fig. , confirming the diversity of their scaffolds. This diversity is crucial for minimizing analog bias in decoy generation. Using these centroids along with sorafenib, the active ligand in the protein complex with ID: 4ASD, we generated 550 decoys with an active-inactive ratio of 1:50. These were subsequently analyzed to determine the optimal binding affinity threshold via area under the receiver operating characteristic curve (ROC-AUC) comparison, shown in Fig. . The median score type achieved the highest ROC-AUC value of 0.710, setting the binding affinity threshold at -7.90 kcal/mol.