VideoTutorials
& Manual
The Scores Plot is a flexible interactive plotting area where you can select which columns from your Substances Table to plot against one another. Use the Select X-axis and Select Y-axis drop-down menus to select the variables to plot on each axis. If you are inspecting the Samples Table, then only the values for the selected samples will be plotted.
You can select individual data points on the plot by clicking on them. Hold down Ctrl (Cmd on a Mac) to multi-select several data points. You can also select all data points in an area of the plot by holding down Ctrl/Cmd and dragging the mouse over the area (as you would to select peaks in a spectrum). The first data point to be selected will also be selected in the Peak Binding Scores table, meaning that a linked SpectrumDisplay will move to that set of peaks. Selecting individual data points one after another, is, therefore, a way to inspect the associated peaks one after another.
If you select an area with Ctrl/Cmd + drag and the Link ROI with selection box is ticked in the Appearance box of the Settings panel (which it is by default), you will then see the Region of Interest box. You can resize this box using the (diamond shaped) corner handles or move it using the (square) side handles. Alternatively, you can set the ROI box size by entering values in the Appearance tab of the Settings.
Right-clicking on a data point in the plot gives you various options including ROI which will toggle the Region of Interest between being visible and invisible, and Select within ROI to select all the data points within the Region of Interest.
Once you have selected data points in a plot you can use the right-hand mouse menu to Flag selected items or create a new dataset containing only those data points with New from selected. For information on setting flags, see our Hit Analysis Flags page, and for more information on screening datasets, including subsets, see our Screening Datasets page.
In the Settings panel the Appearance tab lets you select the Scatter point colour, size and symbol.
When the mouse hovers over the plot, the mouse position will be indicated by default. If you hover over a data point, the PID of the Substance this belongs to is also shown. To switch off showing this text, right-click on the plot and select Toggle Mouse Text.
Clicking on the Total Binding Scores button brings up a box plot in a new window to show the distribution of Binding Scores across the dataset.
Clicking on the Reference vs Target Delta shifts button brings up a plot in a new window showing the distribution of chemical shift changes between Reference and Target peaks in the dataset. This can be helpful in identifying systematic offsets which indicate that the data should be re-referenced.
Clicking on the Control vs Target Delta shifts button brings up a plot in a new window showing the distribution of chemical shift changes between Control and Target peaks in the dataset. This can be helpful in identifying systematic offsets which indicate that the data should be re-referenced.
Clicking on the Total Binding Scores vs Chemical Shifts button brings up a contour plot in a new window showing the distribution of Binding Scores as a function of chemical shift. This is can be helpful in identifying whether hits are clustered around particular chemical shift values which may be indicative of particular chemical groups.
If your project contains SMILES strings for your Substances, then the Molecular Viewer pane will show the structure of the currently selected Substance.