A random forest classifier for SoM prediction was built with scikit-learn. For this classifier, the hyperparameters were adopted from FAME 3 (see Table ), except for the decision threshold, which was reduced from 0.4 to 0.3 (the value of 0.4 originates from the work on FAME 2, which is based on a different SoM data set with a different class balance; meanwhile, we found that for MetaQSAR-derived models a value of 0.3 produces slightly better results).