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How can I customize the search results table?

You have run a search and generated a table of results. You would like to customize this table to show additional fields, such as chemical properties or plate names. You would like to save and share a report with your colleagues.

There are three main ways to customize your report on the search results table, in order of increasing permanence:

  1. Customize your report options on the fly for any search
  2. Create a "Saved Search" that preserves your selected report options.
  3. Change the search default options for molecules and protocols.

 

On the fly:

Once a search is run, a link in the header of the results table allows every user to customize their report.

Screen_Shot_2014-03-17_at_10.58.05_AM.png

Click the radio-button for each section you want to include in the final report. Fine-tune the selection by picking and choosing individual fields under the main selection.

Here are all the fields you can adjust:

 

Setting Options Description
Drag  

The drag button allows you to rearrange the column order of the result table. The button is found on the left-hand side of most settings (see the list below). Left click on this button with your mouse, and drag the setting up or down to reorder.

Options within each setting can not be reordered in the report options.

Detail level

Summary

Run/Batch

Details

This section controls the number of rows that are displayed for each molecule in the table.

  • Summary mode shows a single row for each unique compound. Multiple values are comma separated. Use this mode if you want the most condensed view.
  • Run/Batch mode shows a single for each unique run of a protocol and batch of a molecule. Replicate values may still be comma separated. 
  • Details mode is set by default. Each data point is shown on a separate row. This view is best for exporting data.

Displayed Readouts

Matching

All

CDD will always return a list of molecules that match search criteria. Displayed readouts setting controls what sub-set of protocol results is displayed for each shown molecule.

  • Matching results option is set by default. In this mode only results that match the search parameters exactly are shown. There may be additional readout values for matching molecule that are not shown.
  • All results- all results for the matching molecule are shown, including those that do not match the search criteria. At least one of the results will match the search criteria, and will be highlighted in bold.

E.g. in a search for IC50<10uM, results for one compound may include 9.4uM, 8.2uM, >10uM. "Matching" 

Dose-response plots scale

Per Run

Per Molecule

Dose-response y-axis can be adjusted to a standarized scale across all plots in a single run, or individually for each plot.

Per run is the default setting where plots from a single run are set to a common scale that fits minimum and maximum values across all curves, allowing visual comparison of curves.

Per molecule setting can be used to adjust each curve's y-axis to the individual minimum and maximum values.

Structure Fields Structure
CDD_Number
CXSMILES 
SMILES
InChI
InChIKey
IUPAC

This section controls which structure representations are included in the results table.

By default, structure image and CDD number are included. 

CXSMILES is a ChemAxon extended SMILES representation of the molecular structure, which contains more information than the traditional SMILES. Use this format to import structures into CDD.

Chemical Properties log P
H-bond donors
H-bond acceptors
Lipinski violations
pKa
Exact mass
Heavy atom count
Topological polar surface area
Rotatable bonds
Chemical formula
Isotope formula
Dot-disconnected formula
Composition
Isotope composition
This section allows you to display any of the automatically calculated chemical properties. Of course, a molecular structure must be present, in order to calculate it's predicted properties.
Collections  

This section allows you to show all of the project specific collections a molecule belongs to. 

Molecule Fields

Synonyms

UDFs

This section include any synonyms and user defined fields (UDFs). The list of UDFs will include all possible UDFs in the vault, and may not be applicable to all molecules.
Batch Fields Name
Salt
Formula weight

This section contain all of the predefined batch fields, including auto-generated and vault-specific ones.
Plate Fields

Name

Well 

This section contain the plate name and well position of plates registered in CDD.
Protocols List of protocol-specific readout definitions This section at the bottom of display options allows you to display additional protocol data without changing the search criteria. The list of protocols will be applicable to at least one molecule in the search results, and will exclude protocols that are unrelated to the list of searched molecules.

 


Saved Search
:

Running your queries from a Saved Search instead of starting from scratch each time guarantees a consistently formatted results table each time. Customize your report prior to saving a search, and your report options will also be saved along with the query. To achieve this:

  • design your query in the "Explore Data" tab;
  • click the "Search Molecules" button;
  • change the report layout using the "Customize your report" link in the search results table header; and
    Screen Shot 2014-03-17 at 10.58.05 AM.png
  • save the query by clicking on the "Save this search" link, and make sure to select the project with which this search is shared. The URL of the saved search can be shared with colleagues.

    saved_search.png

     

    Saved searches are accessed from the "Saved searches" tab of the Explore Data page. Click on the Search button next to the saved search, and a new dynamic report will be generated based on the newest results in your project.  The URL of the saved search, found in the address bar of your browser when you run a saved search, may be shared with colleagues. Of course, the saved search can always be accessed from the Saved searches tab. Note: Project selection is not saved as part of the saved search, which is important to remember when sharing the search with other colleagues.

 

 

Search Defaults:

Users can configure their individual default display options that will be automatically applied to the search results any time a new search is run. This setting applies to the particular user in all projects across the vault.

Configure your search defaults on the "Settings" ->"User" -> "Search Defaults" page. The interface is identical to "Customize your report" described above, and includes all of the fields with the exception of protocols.

 

Protocol Defaults:

Users can configure their individual default display options for protocols. Once set, the protocol defaults will be applied when the user search for protocol results, or when the protocol is added to the results table via the "Customize your report" panel.  If there are no user-defined protocol settings, CDD will automatically select readouts to display. 

Configure your protocol defaults on the "Settings"->"User" ->"Protocol Defaults" page. The interface is identical to "Customize your report", and includes all of the protocols available to the user, regardless of the current project selection on other pages.

  • To add a protocol to the list, simply select the new protocol from the drop-down list, and modify the selections.
  • To remove a protocol from the list, unselect all of the readouts, and the protocol will disappear once the protocol defaults are updated.

 

 

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