To refine the selection of our chemotype-specific virtual compound library, we developed a regression-based Quantitative Structure-Activity Relationship (QSAR) model . This model was built using the KNIME Analytics Platform, leveraging both physicochemical descriptors and Morgan fingerprints from RDKit to characterize the molecular structures. The model was built using the tree ensemble learning node within KNIME, which is well-suited for capturing complex non-linear relationships between descriptors and biological activity.