Accelerating Discovery of Leukemia Inhibitors Using AI-Driven Quantitative Structure-Activity Relationship: Algorithm Development and Validation

Integrating advanced ML with QSAR modeling enables systematic analysis of structure-activity relationships in thiadiazolidinone analogs on this dataset. While ensemble methods capture complex patterns with high internal validation metrics, external validation on independent compounds and prospective experimental testing are essential before broad therapeutic claims can be made. This work provides a methodological foundation and identifies molecular features for future validation efforts.