To identify outliers in the datasets and establish the range of compounds for reliable predictions, the applicability domain was assessed using SHAP leverage values for the Cat-Boost:CDK model. For more stable evaluation of the applicability domain, the analysis was performed with 5CV. To account for model variability during cross-validation, SHAP leverage values from each test set were aggregated, and the results were presented in a William's plot (Figure ). The delineation of the reliable zone (shaded area) helps identify data points that align with model expectations and fall within statistical reliability, facilitating accurate dataset evaluation and interpretation.