Integrating Plexus Suite at GSK. Lee T. Schaller GSK

Transcription

1 Integrating Plexus Suite at GSK Lee T. Schaller GSK

2 Abstract The Instant JChem (IJC) application is a thick client that is delivered via a desktop application at GSK. The client uses direct connections to the GSK database infrastructure to provide access to registration, biological data and structure searches. Slow connection and data retrieval from sites outside the UK are only exacerbated by access over a Citrix environment making it difficult to use. In an effort to ease this pain we ve worked closely with ChemAxon scientists to develop their Plexus Connect tool, part of the Plexus Suite, as a potential web interface for this client and we currently have a project to deliver the first instance of IJC Web in GSK. This presentation will cover the progression of IJC at GSK from a thick client to web tool as well as the other instances of Plexus Suite at GSK. 2

3 Agenda 1. Instant JChem Transition From Thick Client to Web Tool in GSK 2. Why Web-based? 3. Plexus Connect Deployment plans 4. Vision for the Chemistry Desktop in GSK 5. Complications to the Web-based Vision 6. Conclusions. 3

4 Instant JChem Transition Initial replacement for ISISBase began Rollout 5.6 mid ChemAxon converted H-views to IJC projects like-for-like. 400 H-views approx half converted. Bespoke tools to create test-prod environments Slow US performance necessitated Citrix. Cross Pharma prioritisation of requirements. Uplift to in 2012 Evaluation of JChem Web Browser 2013 GSK database architecture made performance slow. Joining across multiple data sources 2014 Uplift to version 6.2 using ChemAxon Services to replace test/prod publication mechanism. Still using Citrix for US users (databases mostly in UK) 4

5 Plexus on the GSK Chemistry Desktop Today Working with ChemAxon to align with the Plexus roadmap and vision. Web-based tools allow for more rapid deployment, easier support, fewer desktop conflicts, and easier migration to touch interfaces Web-based tools also address architectural and security problems with desktop data analysis Partnership with Schrödinger on LiveDesign, Released Q2/2015 LiveDesign integrates Marvin JS. Plexus Design licensed for use in Markush enumeration and reaction-based enumeration. GSK/ChemAxon collaboration on IJC Web/Plexus Connect October IJC to Plexus Connect gap analysis complete and addressing key gaps November Project form load took 10 MINUTES. March Project form load improved to 10 SECONDS. August IJC Web, wave 1, initiated to deliver the 5 most used IJC Projects via Plexus Connect February IJC Web, wave 2, migrate remaining 170+ IJC Projects to Plexus Connect 5

6 Why Web-based Chemistry Desktop? GSK roadmap and vision More unified Chemistry Desktop Experience Seamless interactions between other Desktop tools. Performance Enhancements Plexus Connect server co-located with scientific data In contrast to IJC thick clients remotely accessing scientific data Fewer application conflicts and dependencies (e.g. Java) Marvin JS instead of Marvin Beans (structure edit and render) Plexus Connect instead of IJC (search, analysis, reporting) Plexus Enumeration instead of bespoke solutions (reaction/scaffold enumeration for virtual libraries) Easier to Update Globally No need to script a new client for Citrix Deployment Deploy once via server 6

7 User Experience: Opening a project IJC over Citrix Plexus Connect

8 Instant JChem (Thick Client) Form-based Searches and Visualizations 8

9 Plexus Connect (Web Client) Form-based Searches and Visualizations via a Web Interface 9

10 Instant JChem Web: Waves Wave 2 August 27, 2015 Wave 1 G2 February, 2016 Wave 2 G2 Wave 1 January, 2016 Wave 1 G3 Release 5 high impact projects Servers scoped for full 170+ projects (Wave 2 release) July, 2016 Wave 2 G3 Release remaining 170+ projects Decommission Citrix servers Remove 90% of desktop IJC Java dependency

11 Plexus Connect Deployment: Wave 1 In Wave 1: high use projects/all users get benefit V3000 search and visualization capabilities Prioritized Features: Similarity Search Keyboard Commands Grid View Cancel Search Export List Selection List Logic Export Child Tables Project Form List / Dashboard URL Bookmarks 11

12 Future Plexus Connect Deployment: Wave 2 In Wave 2: The rest of the Projects and Users Update the IJC Thick Client Retire Citrix interface Update the JChem Cartridge Additional Features: Migration tool from previous versions Printing capability Enhanced export capabilities Form editing via Web Multi-tabbed form queries URL Bookmarks 12

13 Vision for the Chemistry Desktop in GSK Web-based editing tool No IJC Thick client Bookmarkable Plexus Connect Searches. Open Plexus Connect to a saved query Open Plexus Connect to structures/query parameters in the URL Speed Server leverages connection pools to improve search performance More Web-based tools Allows for more rapid deployment, easier support, fewer desktop conflicts, and easier migration to touch interfaces Future Chemistry Desktop- Integrated Interfaces Search Report Design Lookup Analyze Live Connections Invisible to User 13

14 Complications to the Vision Multiple ChemAxon versions across the GSK Infrastructure Design LiveDesign Plexus Enumeration (Markush/Reaction) 15.5 Marvin JS Version Versions 2010 Version ChemAxon Tools in GSK Chemistry Design 2015 Search Socrates JChem Cartridge 5.9 Analyze Predict and Lookup Chemistry Web Services JChem toolkit 5.4 Report IJC Web Plexus Connect 15.x IJC Instant JChem 6.2 Spotfire 6.0/7.0 JChem for Spotfire 15.8 Helium Excel 2007 JChem for XL 5.11 Biological Assay Results Chemical Structure Registry JChem Cartridge

15 In Conclusion ChemAxon Tools are integrated into many of the functions used by the GSK Chemistry Desktop. We have and will continue to work with ChemAxon to develop a web-based delivery of many of the IJC thick client functionalities. We are deploying Plexus Connect as the next step toward delivering the vision of a web-based Chemistry Desktop. Despite a complicated architecture at GSK, we are making progress. 15

16 Thank you for your attention Questions? 16