Fig. 5.

Prediction of harmonized function for 6356 chemicals from the Tox21 library. The horizontal axis represents each of the 41 harmonized functions that were deemed to be valid QSURs. The vertical axis of the lower heat map represents the unique 6356 chemicals for which function predictions were made. Pale yellow indicates a low probability for a chemical to have a functional use, while dark green indicates a high probability of a chemical having a function. The histogram above indicates how many true positive, functional substitutes, or candidate alternatives were predicted for each harmonized function.