Fig. 9
A screenshot showing the “Explorer” part of the “Maps” GUI. The interactive plot on the left side of the screen is provided by the ChemSpace.js library [72]. Each point in this visualization corresponds to one molecule. In this particular configuration, the shapes and colors of the points indicate the compound set to which the compounds belong to. The color scheme of points can be changed with the menu in the top left corner of the plot. It is possible to color points by biological activities, physicochemical properties and other data associated with the compounds. The same can also be done with the size of the points. The points drawn in the map are interactive and hovering over a point shows a box with information about the compound inside and on the right side of the map. Groups of points can also be selected by drawing a rectangle over them in which case a list of selected compounds is shown in the “Selection List” tab (Fig. 10) and their bioactivity data is summarized under the “Selection Activities” tab (Fig. 11)