ADMET Predictor® User Manual

7.3.1. Plots

7.3.1. Plots

  1. Open the Demo2D.smi file from the ADMET Predictor application directory file and generate the ADMET Predictor predictions as described in the tutorial Interactive Input: SMILES.

  2. On the right hand side there are two panes, one with a histogram (top pane), and one with a 2D scatter plot (bottom pane). In the bottom pane, right click in the plot area to display the context menu. Select Point Size >> Large to make data points more visible.

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  1. Change properties for the axis and the color by clicking on Modify chart (1). Select S+logD for X Axis, leave ExlogP for Y Axis, and select S+fumic for the Color. Click OK.

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  1. Click on icon Linear fit (2) to display the regression line and the statistics.

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  1. Right click inside the plot area to bring up the context menu and chose Export Dialog.... The Exporting dialog opens. For the export file type keep the default .JPG.

  2. In the Export Destination area, check File, then click Browse, select the destination path and type the name of the file, for example MyScatter2D.jpg.

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  1. The exported image can be viewed in any image viewer, e.g. Windows Live Photo Gallery like the figure below.

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