Ranking

How to:

How to sort data ascending/descending in a spreadsheet?

Click on the sorting pictogram () in the column header to sort/un-sort the corresponding column instantly. The change of the sorting function state (sort ascending, sort descending, and unsorted – all cycling in a continuous loop) upon each click is represented by a corresponding change in the pictogram appearance.

How to set intervals?

1. In the Column menu of the Spreadsheet view, place the cursor in any field of the column with numeric values where the intervals will be designated.
2. Click on a categorization slider to split the entire scale of the values of the property in the column of interest into several intervals.
3. Each click splits-off a new interval, covering the range of the property values in-between the corresponding slider indicators.
   

Whenever the values in the column have been split into several intervals, some new functionality allowing to take the advantage of the existence of those intervals as well as their configuration becomes available in the Column menu.

How to assign the interval color?

1. Open the Interval Manager window by:

• clicking on any colored indicator located below the categorization slider,
• clicking on any square indicator of the interval color located to the right of the categorization slider
• or by double-clicking on the interval information text displayed alongside the square color indicators.

2. Assign the interval color by using a predefined “quick palette”. Select any of the standard colors by clicking it.
   Interval colors are used for convenient visual discrimination between the compounds falling within different intervals defined for the property values contained in the corresponding column of the spreadsheet.
3. Click the icon to open the extended view of the colors palette for the corresponding interval if needed. Click again to close the extended view.
   Double-click the preselected color to open the standard Windows™ dialog for defining any custom color.
4. Click OK to confirm settings.

How to assign the category?

1. Open the Interval Manager window by:

• clicking on any colored indicator located below the categorization slider,
• clicking on any square indicator of the interval color located to the right of the categorization slider
• or by double-clicking on the interval information text displayed alongside the square color indicators.

2. Switch to the category assignment by checking the Category option button.
3. Assign each interval with one of the available qualitative categories for the property of interest (Good, Average, Bad or Unknown) represented by the corresponding predefined colors (green, yellow, red and grey). The resulting state of the column of interest depends on the part of the Interval Manager window (Color or Category) in which the OK button is clicked.

How to rearrange the widths of the intervals?

There are two ways to change the widths of the intervals:

1. Place the cursor anywhere in the column of interest.
2. Select Column menu in the Spreadsheet menu bar or by right-clicking.
3. Drag the corresponding indicators within the area of the slider.
   

Note: Dragging any of the indicators outside of the slider area eliminates the corresponding split and reduces the number of available intervals.

Or:

1. Place the cursor anywhere in the column of interest.
2. Select Column menu in the Spreadsheet menu bar or by right-clicking.
3. Open the Interval Manager window by:

• clicking on any colored indicator located below the categorization slider,
• clicking on any square indicator of the interval color located to the right of the categorization slider,
• or by double-clicking on the interval information text displayed alongside the square color indicators.

4. Enter a new split position value and click Insert to create a new interval. A new split and interval will be positioned automatically with respect to the already existing ones.
5. Edit the existing interval positions and widths by manually entering property values into the corresponding dialog boxes.

How to delete intervals?

Place the cursor on the field where the intervals are designated. There are two ways to delete the intervals:

1. In the Column menu, drag any of the categorization slider indicators outside of the slider area. This eliminates the corresponding split and reduces the number of available intervals.
   

Or:

2. Click the corresponding trash bin icons displayed alongside the interval information in the Interval Manager window. Open it by:
• clicking on any colored indicator located below the categorization slider,
• clicking on any square indicator of the interval color located to the right of the categorization slider
• or by double-clicking on the interval information text displayed alongside the square color indicators.

How to categorize a dataset?

1. Click Calculate > Categories in the Spreadsheet menu bar.
2. Move the profiling functions of interest from the left to the right pane of the Categories Calculation List window to select them.
3. Click OK to proceed with the calculations. Each qualitative compound profile (Good, Average, Bad, Unknown) according to the corresponding property will be written to a separate new column of the spreadsheet.
   

How to perform compound ranking?

1. Click Calculate > Rank in the Spreadsheet menu bar to perform compound ranking, i.e., the prioritization with respect to the favorable/unfavorable profile of the selected PhysChem, ADME or Tox properties.
2. Move the fields of interest from the left pane (where a list of all the columns available for use in compound ranking is displayed) to the right pane of the Rank window to select them. Only fields containing qualitative category data (Good, Average, Bad, Unknown) can be used in rank calculation, therefore the list contains only the columns calculated using built-in categorization algorithms as well as columns containing any numerical (calculated within ACD/Percepta or imported) data that can be differentiated into aforementioned categories manually by the user.
3. Press OK to proceed with the compound ranking that outputs the calculation results into a new spreadsheet column.
4. The newly calculated Rank column contains compound positions in the ranking list, i.e. the smaller this number is, the better is the analyzed profile for a particular molecule. Sort this column ascending to get your best compounds floating on top of the spreadsheet.
   

NOTE: In the ranking score calculation “Unknown” category is treated as a most favorable following “Good”. This is because of the fact that both “Average” and “Bad” are obviously not “Good” while “Unknown” still retains a positive shade in the perspective, because “Unknown” can be as well found out to be “Good”. This means that the compounds with “Unknown” categories still carry substantial potential and are more interesting than their counterparts classified as “Average” in terms of the same properties even despite the fact that they require some further investigation.

How to remove ranking?

Delete the Rank column by placing the cursor in this column and selecting Edit > Delete Col or right-clicking and selecting Delete Column.

FAQ:

Why does a series of compounds share the same position in the ranking?

Identical result in the Rank column indicates that a series of compounds received exactly the same score and consequently share the same position in the ranking. E.g. there are 20 compounds ranked as number “1”. This means that they all share the positions from the 1-st to the 20-th – the positions for subsequent compound(s) ranked lower will start from “21”. Therefore one should not expect that in a database of N compounds the Rank column will provide all the numbers from 1 to N.

What does the star in the column heading show after the compound ranking was performed?

When active the column star ratings can be set up to differentiate between importance of various ranking score components. I.e. the fact that the property is within favorable or unfavorable range can have a non-uniform impact on the ranking score, depending on the star rating assigned to the column containing the categorized data for a particular property. Initially all the components are automatically assigned an equal weight.