Screening Assistant 2 v1.0


Last edited: 18/11/2011
By: VL
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This pages will present all statistics window available in SA2. By statistics, we mean various charting capabilities that will allow you to perform simple analysis such as viewing the repartition of your descriptors...

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Histogram window - top

The histogram window is a very handy way of viewing the distribution of a particular property, and to compare the distribution of this property between the database and one or several library.


As the purpose of this window is to draw the distribution of a property, you have to open both the histogram window (toolbar, or Window->Statistics->Histogram Window) and the Properties Window. Fortunately, when you will open the Histogram window, you will see that the Properties window will be opened and focussed as well, saving you an extra couple of click (time is money...). You will end-up with the following window (which will be empty in your case):


On the center of the window, you have the histogram. Here, we have plotted the distribution of the TPSA descriptor for a kinase database. Two focussed libraries are compared here, comming from two different vendors.

A last bin is showing the number of molecules that have either invalid, or missing property.

Top toolbar

Top toolbar

Right toolbar

Top toolbar

Reporting - top

Another usefull window is the Chart window, that makes it possible to generate a set of reports on the database. Let's describe it briefly.


You can open this window using the menu bar:


This window contains a certain number of reports that are organised in categories. You can compute for example various reports on the entire database, or for each provider / library. If you click on either of the run buttons Top toolbar , the associated report will be generated in background. Once done, you will be able to display it using the reporting button Top toolbar

Here is an example of report on physicochemical properties (MOE2D descriptors), and of framework unicity (two providers).



For each report, you usually have a chart or HTML intuitive view to get a rapid insight into the results, and a text-based report that you can use if you want to exploit the data elswhere (e.g. in Excel).

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