All compounds from each AD key target were classified into three activity types: active, inactive, and intermediate (Table ). The intermediate activity type was eliminated because of its ambiguity in the definition of active versus inactive, so this could include noise and distortion into the classification model. In this way, only the molecules with specific activity defined as active (0) or inactive (1) were conserved. In this way, we simplified the objective classifications and improved the supervised learning. In this study, we performed multiple ML models, one for each key target.