Hello,

To continue with ideas on how to use ChEMBL webservices (after compounds https://community.accelrys.com/message/11445#11445), and the discussion here https://community.accelrys.com/message/11434#11434, I recycle one of my protocols to show target info.

I used the Stock Dashboard as template: a list of all targets in ChEMBL can be filtered to select target of interest. By clicking on one target it will automatically populate dynamic containers to show description, activity, and popularity (number of paper/year) for the specific target.

Also as there is a webservice to go from UNIPROT ID to chembl_ID, I added the possibility to manually enter a UNIPROT ID (below the list), and pressing enter will show the data (when in the box).

The data will look like this

A small description with link to ChEMBL and unitprot + a pie chart to show the repartition of activity for the target: active, inactive compounds, and compounds with other endpoints (not Ki, IC50, EC50).

A graph with pActivity bins

Number of articles per year

But there is something more: it is possible to show compounds for a specific activity bin: click on pActivity bin will get compounds from that bin and show structures, activity, links to the compound on ChEMBL, the assay and the article (via Pubmed).

Picture:

(It would be possible to show all compounds, but as the data has to be retrieved compound per compound it could be very slow for some targets, and ChEMBL website may be more appropriate).

Installation

There are 3 protocols, one for the form and display: TargetInformation; one for populate target info: GetActivityInfoGraphsForTarget (in utilities); and one for compound table : GetCompoundsForTarget (in utilities)

Extract ChEMBL_Info_Target.zip.

Import the folder ChEMBL_Info_Target in your user tab (TargetInformation will be directly inside, and the other two in a subfolder utilities)

Then open TargetInformation to change links in the protocol function components: red notes to indicate where the protocols are (2 of them).

For more information , you can read the help file, but this should be enough to run.

Requirements:

Pipeline Pilot 8.5

Reporting collection

Access to the EBI webservice

A good web browser to cope with the javascript function of the filtered list (could be slow).

There are more things that could be done (interface with more layers, compound displays with plots), but as this may become a proper project for me in the future, future modifications may become bigger and will requiere more times. Plus as we have ChEMBL in-house the usage of webservice may actually complicate things more for what I plan to do.

However I would like to share this now, as it is running and may be of interest as is for some of you.

Cheers,

Jérémy