Discngine Labs: Discngine Connector for LiveDesign® [Event highlights]

What do you get when you combine innovative scientific solutions, industry experts and an interactive virtual platform? A true successful event in which everyone gets the chance to actively participate.

Here I am referring to the first session of the Discngine Labs event series. It took place on April 14th and it was a real pleasure seeing the great number of attendees learning about integrated technologies and enjoying their time.

 

First Discngine Labs event on Gather

 

We embraced the theme of an event “Discngine Connector for LiveDesign” through 1-hour agenda. It started with a Discngine Connector for LiveDesign demo presentations from our Discngine Connector Product Owner and CEO Eric Le Roux,  and after a short Q&A session, the roundtable panel discussion “Future Integrations of LiveDesign” with Guillaume Paillard, Deployment Manager at Schrödinger and industry experts was following.

Presentation highlights

LiveDesign Connector for BIOVIA Pipeline Pilot

During the presentation, Eric demonstrated live the following use case: Hit expansion - Search for similar molecules in public/corporate databases. Here we share the main steps.

Follow the step by step demo showcase (click on the image to zoom in)
Step 1: Open LiveReport in LiveDesign

Step 1: Open LiveReport in LiveDesign

Step 2: Open Gadgets from the left side menu and choose “ BIOVIA PipelinePilot Gadget by Discngine”

Step 2: Open Gadgets from the left side menu and choose “ BIOVIA PipelinePilot Gadget by Discngine”

Step 3: Pick the PipelinePilot protocol from the Menu bar

Step 3: Pick the PipelinePilot protocol from the Menu bar

Step 4: Select a molecule in the LiveReport and enter Search parameters and press “Submit”

Step 4: Select a molecule in the LiveReport and enter Search parameters and press “Submit”

Step 5: The Pipeline Pilot protocol is running asynchronously

Step 5: The Pipeline Pilot protocol is running asynchronously

Step 6: Review similar molecules found, press “Add molecules” to add it to your LiveReport

Step 6: Review similar molecules found, press “Add molecules” to add it to your LiveReport

LiveDesign Connector for TIBCO Spotfire

In the second demo, the first part was focused on the integration of Spotfire data visualization in LiveDesign.

Follow the step by step demo showcase (click on the image to zoom in)
Step 1: Open “TIBCO Spotfire Gadget by Discngine”

Step 1: Open “TIBCO Spotfire Gadget by Discngine”

Step 2: The Spotfire Connector Gadget is searching for default Spotfire template

Step 2: The Spotfire Connector Gadget is searching for default Spotfire template

Step 3: LiveReport data is injected in the Spotfire template

Step 3: LiveReport data is injected in the Spotfire template

Step 4: Marking/Filtering are synchronized between LiveDesign and Spotfire

Step 4: Marking/Filtering are synchronized between LiveDesign and Spotfire

Step 5: Spotfire integration capabilities allow drill down to detailed experimental data

Step 5: Spotfire integration capabilities allow drill down to detailed experimental data

Step 6: Molecular structures are displayed in any visualizations

Step 6: Molecular structures are displayed in any visualizations

In the second part, the audience learned how to retrieve a content from the LiveReport from within Spotfire analyst.

Follow the step by step demo showcase (click on the image to zoom in)
Step 1: Open the LiveDesign data source from the plus menu

Step 1: Open the LiveDesign data source from the plus menu

Step 2: Enter the LiveReport parameters

Step 2: Enter the LiveReport parameters

Step 3: Import and convert molecules

Step 3: Import and convert molecules

Step 4: Create a new data table with LiveReport data

Step 4: Create a new data table with LiveReport data

Step 5: Use Spotfire visualization to render LiveReport data

Step 5: Use Spotfire visualization to render LiveReport data

 

Panel discussion

Roundtable panel discussion

The discussion with the Schrödinger product team and the early adopters was an ideal addition to the event theme. Guillaume Paillard, Deployment Manager at Schrödinger, chaired the panel with three LiveDesign industry experts:

  • Stephen Pickett, GSK, Scientific Director - the first user of LiveDesign

  • Miriam Lopez Ramos, Galapagos, Computational Chemistry Group Leader - long time LiveDesign user

  • Christophe Poitevin, Servier, Project Manager Medicinal Chemistry - LiveDesign integration enthusiast

In a 20-minutes discussion, the panelists shared feedback on the presentations and agreed that there is a great potential for further integration of cheminformatics workloads in LiveDesign, such as Chemical space exploration, Library enumeration, MPO automation, etc.

 
 

Networking

Virtual Bar

Finally, the networking session at the bar came as a cherry on the top of this advantageous event. Everyone engaged in a casual chat with Connector and Live Design product teams.

What better time to share your toughs, get more info, and meet new people than over a couple of virtual drinks?

Which entended capabilities would you like to see in LiveDesign? Share your comment below and visit our Connector product page for more info.

EventsMarija MartiniComment