Figure 4.

Prospective test set inhibition. (A) in vitro inhibition (CHO-K1 cells stably expressing OATP1B1) of the uptake of 5μM fluorescein-methotrexate (FMTX) by OATP1B1 via test compounds (20μM, n=2, error bars represent SD) predicted to be inhibitors by SVC model(s). Compounds with names in green are previously unknown OATP1B1 inhibitors. (B) Truth tables and various statistics showing the performance of models at thresholds 20% and 25% inhibition. It should be noted that there were either none or only a single compound predicted to be inactive by the 20% and 25% models, respectively, some of these statistics are not very descriptive of the model’s performance.