In our study, we identified 358 novel molecules that were not present in the initial datasets. After removing duplicates using SMILES strings, we isolated a diverse final set of 275 unique substances. The predicted pIC 50 values of these substances ranged from 4.36 to 7.31, accounting for 55.0% of the total compounds analyzed across all experiments. These molecules underwent further evaluation through molecular docking to explore their efficacy in inhibiting VEGFR-2.