Fig. 3

Schematic showing the combinatorial experimental methodology used for the study. Each molecular representation method is systematically combined with each regression technique, giving a total of nine QSAR models. Each QSAR model is trained and evaluated for QSAR-prediction, AC-classification and PD-classification within a 2-fold cross validation scheme repeated with 3 random seeds. For each of the \(2*3 = 6\) trials, an extensive inner hyperparameter-optimisation loop on the training set is performed for each QSAR model