Figure 8.

(A) Snapshot of the Flame graphical user interface showing on the left-hand side the model list and on the right-hand side information on the selected model, in this case a classifier. The selected tab presents an initial overview of the model quality and the proportion of positive and negative values. (B) A view of the prediction result that shows the compound structure, the prediction result and the associated confidence. The structure of the nearest compounds present in the training series is shown as a list. (C) In this view of the prediction results, the predicted compounds are represented in a PCA scores plot, together with the training series. The structures of the compounds are shown on mouse hover. The dots of the predicted compounds are coloured according to the distance to the model (DModX).