Figure 5.

Comparison of evaluation metrics models built in this study with an external test set of 90 compounds evaluated by the (a) AUC-ROC and (b) AUCPR and (c) performance of each model across compounds that are similar (dissimilar) to the training data. The ensemble mode in (c) is based on the models built on six data sources listed in the main text, and evaluation is for 90 held-out compounds; results for the ensemble using 11 data sources and 78 held-out compounds are in Supporting Information Figure S3.