Fig. 4

A screenshot showing part of the “Compounds” GUI. On this page, users can import data sets from various sources. A card representing an already imported data set from the ChEMBL database [7] is shown. The position and size of each displayed card can be modified by either dragging the card (reposition) or adjusting the bottom right corner (size change). The card shown is currently expanded over two rows of the card grid (Fig. 3b) in order to accommodate the displayed data better. The “Activities” tab in the compound overview shows summary of the biological activity data associated with the compound. The activities are grouped by type and aside from experimentally determined activities the interface also displays activity predictions of available QSAR models. For example, in the view shown the “Active Probability” activity type is used to denote the output probability from a classification QSAR model. Each activity value also contains information about its origin (the “Source” column) so that it can be tracked back to its source