Following the optimization of classification models, the validation phase started using two distinct sets: one encompassing 20% of the original data, designated previously as the test set (see 2.2.1 section), and another composed by the decoys. The validation process entails classifying each compound within these sets and comparing the model predictions with the actual labels. For the test set, these labels correspond to the active or inactive categories, depending on the known biological activity of each compound. In contrast, all labels in the decoy set are uniformly inactive. This process aims to verify whether the models have effectively learned to distinguish between active and inactive molecules, evaluating their ability to make accurate and reliable classifications under controlled conditions. The validation results are then consolidated into PDF files, one for each target evaluated.