Integrating Plexus Suite at GSK - ChemAxon...Instant JChem Web: Waves 2015-2016 August 27, 2015 Wave 1 G2 January, 2016 Wave 1 G3 •Release 5 high impact projects •Servers scoped

Integrating Plexus Suite at GSK

Lee T. Schaller GSK

Abstract

2ChemAxon UGM San Diego September 2015

• 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.

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.

3ChemAxon UGM San Diego September 2015

Instant JChem Transition

4

• Initial replacement for ISISBase began 2009. Rollout 5.6 mid 2011.

– 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 5.7.2.1 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)

ChemAxon UGM San Diego September 2015

Plexus on the GSK Chemistry Desktop Today

5

• 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 2014. IJC to Plexus Connect gap analysis complete and addressing key gaps

• November 2014. Project form load took 10 MINUTES.

• March 2015. Project form load improved to 10 SECONDS.

– August 2015. “IJC Web,” wave 1, initiated to deliver the 5 most used IJC Projects via Plexus Connect

– February 2016. “IJC Web,” wave 2, migrate remaining 170+ IJC Projects to Plexus Connect


Why Web-based Chemistry Desktop?

6

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


User Experience: Opening a project

– IJC over Citrix

– Plexus Connect


Instant JChem (Thick Client)

8

Form-based Searches and Visualizations


Plexus Connect (Web Client)

9

Form-based Searches and Visualizations via a Web Interface


Instant JChem Web: Waves 2015-2016

August 27, 2015Wave 1 G2

January, 2016Wave 1 G3

•Release 5 high impact projects

•Servers scoped for full 170+ projects (Wave 2 release)

February, 2016Wave 2 G2

July, 2016Wave 2 G3

•Release remaining 170+ projects

• Decommission Citrix servers

•Remove 90% of desktop IJC Java dependency

Wave 1

Wave 2


Plexus Connect Deployment: Wave 1

11

• In Wave 1: 2015

• 5 high use projects/All users get benefit

• V3000 search and visualization capabilities

• Prioritized Features:

• Similarity Search

• Keyboard Commands

• Grid View

• Cancel Search

• URL Bookmarks

• Export List Selection

• List Logic

• Export Child Tables

• Project Form List / Dashboard


Future Plexus Connect Deployment: Wave 2

12

• 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


Vision for the Chemistry Desktop in GSK

13

• Future Chemistry Desktop- Integrated Interfaces

Design

Report

Lookup

Analyze

Search

Live Connections

Invisible to User

• 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


Complications to the Vision

14

Multiple ChemAxon versions across the GSK Infrastructure


Report

DesignLiveDesign

Plexus Enumeration (Markush/Reaction)

15.5Marvin JS

15.5

ChemAxon Tools in GSK Chemistry Design 2015

Analyze

Spotfire 6.0/7.0JChem for Spotfire

15.8

Excel 2007JChem for XL

5.11

Helium

SearchSocrates

JChem Cartridge

5.9

Predict and LookupChemistry Web Services

JChem toolkit

5.4

Biological Assay Results

“IJC Web”Plexus Connect

15.xIJC

Instant JChem

6.2

Chemical Structure RegistryJChem Cartridge

15.8

2010 Version

2015 Version

2012-14 Versions

In Conclusion

15

• 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.


Thank you for your attention

16

Questions?


Documents

Integrating Plexus Suite at GSK - ChemAxon...Instant JChem Web: Waves 2015-2016 August 27, 2015 Wave 1 G2 January, 2016 Wave 1 G3 •Release 5 high impact projects •Servers scoped