Three classification algorithms were implemented to develop a robust predictive model that classifies a molecule into a specific category (e.g., PPI inhibitor from non-PPI inhibitor): RF, LR, and SVM. The models were trained with different hyperparameters and initial setups described in Section 2.4. All algorithms employed in this work have demonstrated their applicability in several chemical-related tasks , including the prediction of biological endpoints and absorption, distribution, metabolism, excretion, and toxicity (ADMETox) properties .