Fig. 3 |. Differential potency and in silico dose-response curve predictions.

(a) Approach to model training and dose-response modeling. We trained individual models on held-out cell line dataset splits by 5-fold cross-validation. We then fit log-logistic models to cross-validated model predictions and derived pharmacodynamic features. (b) Expected cumulative distribution plot of predicted compound IC50 differences between HCC1806 and MDAMB231 cell lines. Compounds selected for in vitro dose-response testing highlighted. (c) Predicted dose-response relationships of HCC1806 and MDAMB231 response to neratinib and (d) 1S,3R-RSL-3. 95% confidence intervals.