Regarding the structural similarity between the predicted structures and the reference structure, the obtained values for the respective metrics demonstrate that the structures share common substructures. More specifically, the metrics that are based on the MCS between the reference and the predicted structures indicate that the common substructure is, on average, nearly 70% of the size of the reference structure for the closest structure and more than 50% for the average prediction. This result is in agreement with the high correlation between the molecular fingerprints.