We used Metis features to help the expert in providing more informed assessments about the selected molecules. These features include visual explanations of DRD2 bioactivity predictions, highlighting molecular fragments based on their positive and negative atomic contributions to bioactivity (Additional file 1: Figure ), and a similarity search algorithm based on MACCS keys that selects the most similar active molecules from the initial training set of the DRD2 predictor (Additional file 1: Figure ). All GUI settings used for these experiments, including which additional features were displayed on the Metis interface to support chemist feedback, are provided in Additional file 1: Listing S1.