Figure 4

Exporting the personal collection: (a) initiating the export, the molecules in the compound collection havebar icons representing predicted targets using the Bayesian models with extended connectivity fingerprints. The top icons (from left to right) represent adding molecules – which can be drawn in the app, drawn with other apps on the device, pasted in from elsewhere or there is the option to remove all structures. The second icon allows the contents of the molecule stash to be opened in other apps on the device. The third icon allows you to email the contents of the molecule stash and the fourth icon generated target predictions. The arrow icon aligned with each molecule allows the molecule to be either copied to the clipboard, transferred to the main window on the app or the structure can be edited or deleted; (b) importing the datasheet into MMDS, with predictions included.