Product Highlight: LiveDesign - Accelerating Drug Discovery

What is LiveDesign?

Drug discovery has become increasingly dependent upon a variety of computational tools and data, requiring collaboration across traditionally siloed areas of computational modeling and medicinal chemistry. So much data! Bringing these areas together with experimental data, to drive iterative improvements to hypotheses and models, has been a substantial challenge. Too often files are lost, compounds are not traceable from inception to synthesis, or scientists just can't form the ad-hoc queries they want across various datasets to test their ideas.

LiveDesign addresses exactly these concerns. It is a highly-collaborative and intuitive web-based platform that fosters creativity by bringing computational modeling alongside experimental and predictive data to drive ideation. Design compounds with predictive models, and in the same space, explore experimental data to determine structure-activity relationships to rapidly iterate on the lead optimization process.

Figure 1: LiveDesign allows every idea to be captured, shared, analyzed, and prioritized, leading to fuller exploration of chemical space, all the while facilitating better communication across the different functional groups. 


How is LiveDesign actually used?

LiveDesign uses a familiar and intuitive spreadsheet approach (called a LiveReport), with compounds as rows, and all data as columns. Data can include experimental assay data, predictive cheminformatics data, 3D visualization or computational models, custom formulas, or free text data. Users can use SAR analysis and plotting to explore chemical space, and draw predictive understanding of the structure-activity relationships. Most users also take advantage of LiveDesign’s multi-parameter optimization feature to evaluate and rank compounds based on their predicted properties. The ‘live’ nature allows multiple users to work on the same LiveReport simultaneously, looking at the same data, and contributing ideas in the same space.

LiveDesign can be used to ‘chain’ together LiveReports for automatic compound progression. Users triage and flag compounds for advanced computational modeling or synthesis, which automatically passes them forward to new LiveReports. Combined with email subscriptions to monitor individual LiveReports for data changes, LiveDesign becomes a complete platform for compound progression. All data and relevant files can be kept in one location, which powers tracking compounds through from ideation to synthesis and assay. Having all this information in one easy-to-access place allows the scientist to easily iterate on their understanding of structure-function and explore new compound ideas.

This iterative ideation process helps teams converge on candidates quickly, cheaply, and with less risk of lost data. By bringing together multidisciplinary teams together on a single platform, LiveDesign is accelerating drug discovery.

Figure 2: Every dropped idea is a missed opportunity to find a path forward through the complex maze of drug discovery. LiveDesign lets any member of a project team enter an idea and instantly get feedback using computational models to help further refine the design, resulting in real-time collaboration across time and location barriers.

What’s new with LiveDesign?

In the past year, the LiveDesign Engineering and Quality Assurance teams have been busily focusing on real-world workflows and scientist needs to bring new tools to end users. Of particular note:

  • A dedicated effort around stability, performance, and scalability. LiveDesign has proven itself at several global organizations to be a robust enterprise product, and we continue to refine this with every release 
  • Deeper integration with Schrödinger suite to expose more and more of the powerful core suite components 
  • A live 2D3D builder, which allows synchronized compound sketching in 2D or 3D, with instant docking as new compounds are drawn. These new compounds can be added to a LiveReport during the process for further exploration and computational modeling
  • A complete overhaul of the user interface, to refine the user experience. LiveDesign 8.0 is a completely new look, with a plethora of ‘quality of life’ improvements geared towards the scientific user 
  • Drill down into the data with multiple ways to view aggregated experimental values. This can be done on the fly to calculate various statistics, or display individual values in a stacked view. For further details, a user can enter ‘row-per-experiment’ mode, where each row is an independent experiment in the spreadsheet
  • Click here to see a full list of new features, enhancements, and bug fixes

The LiveDesign team itself has also been growing in the past year, with an expanded support network of Solution Architects, a revamped product management team, and new additions to our engineering force. We are always keen to work closer with users, to better understand how they work, and what they need. Please feel free to reach out to your account manager with thoughts, ideas, or suggestions!


Schrödinger's VP of Drug Discovery Group, Dr. Leah Frye, describes how her team takes advantage of LiveDesign in all of their collaboration projects.