Going live with Registration as a Service

Transcription

1 Going live with Registration as a Service Richard Bolton and Akos Papp 22 nd May 2012 Solutions for Cheminformatics

2 Agenda Brief History and Background. Registration as a service, why didn t we go to a fully hosted solution? What did we decide to do instead? GSK Collaborate with ChemAxon to develop a Registration product. Short term plans. Issues in moving to production. (Discussion for the bar, slides in pack) Longer term plans. Where next?

3 Where did we start? In 2009, GSK undertook a significant program to simplify it s IT landscape and reduce R&D IT spend. The existing GSK registration system was identified as a potential system for replacement. Registration Software was implemented long before current integration standards Support for the product was expensive as it ran on legacy hardware The Chemical cartridge upon which the application was based was being changed to the new ChemAxon standard adopted by GSK. Initial efforts were targeted at a Registration as a Service (RaaS) solution

4 Why not a fully hosted solution? No other SaaS implementations had been undertaken within GSK R&D IT in 2009 Initial selection was with a vendor to port an existing registration system to a SaaS offering. There was no existing suitable SaaS offering. Fully hosted support costs were agreed GSK legal were not able to agree liability, security, standards etc for a fully hosted system. In 2009 we were not ready for a fully hosted service.

5 An Alternate Approach Since the liability issue was challenging the success of the project, the GSK team began to look at alternatives to the existing proposal. If we used GSK owned hardware on GSK owned comms we did not need to address the Liability issues. In 2010 a prototype registration system was developed by GSK using ChemAxon Components to demonstrate the principle. A potential configuration was developed that would allow ChemAxon the control to manage the software as a SaaS product, but not expose GSK IP to unacceptable security concerns.

6 Coming to compromise Once the working prototype was in place, the GSK management team could see the potential of working with ChemAxon as a SaaS supplier Members of the team discussed the SaaS approach with ChemAxon The group re-assessed what we were truly trying to get out of a SaaS delivery: Lowered support and maintenance costs Quicker turnaround of releases Simplified payment structure We also recognized that the liability issues could be avoided if GSK data was protected at GSK Sites using GSK security. A new contract was signed in March 2011 between GSK and ChemAxon jointly to develop a new small molecule registration system and for ChemAxon to support and maintain the system on GSK owned hardware.

7 Registration Domain The Final Architecture Submission client (elnb, WebReg) Bulk Registration Tool GSK LPI2 Submissions web service GSK Iot Management DataStage GSK_LACIR CODS End User Apps Registrar defined settings Registrar Standardizers Validation Validation rules Validation rules rules RaaS INTERNAL FIREWALL Staging Area Rules Based Registration Chemaxon Chemical Registry External Facing Access

8 Jumping forward to today GSK ChemAxon are now in the final stages of the collaboration to deliver a small molecule registration system as a ChemAxon product offering. ChemAxon are supporting this system for GSK inside the GSK firewall. The first version of the product was released on March 9 th. Official go-live date for users was Monday 19th March 2012 and is now in full production at GSK with live registration. Legacy registration at GSK has been retired. The final release of the product is expected to be in June.

9 Where next? Increase the number of fully automated registrations. Currently 50%. Scientists not registrars to own the quality of registered structures. Provide interactive registration checking tools to assist training. Provide interactive feedback during compound registration to avoid discrepancies or errors. Allow scientists to correct mistakes in their own structures. Business process change must come first

10 Part B Features and Demo Solutions for Cheminformatics

11 Introduction Main Features Automatic registration Validation Staging Area Match Service Amendment Demo Future plans

12 Automatic registration Automatic registration of compounds from elnb Direct submission to registration Web registration client Form based registration Bulk loader Mapping of SDFile fields to DB fields Poller web service to submit any pending data to the registry service ELNB Poller Service Registration Service BulkLoader WebReg

13 Submission Workflow

14 Compound types Single and multicomponent compounds Single compounds Versions (salt/solvate, isotope) Multicomponent compounds Alternates, formulations, mixtures

15 Automatic salt/solvate splitting Administration of salt/solvate dictionary Parent vs. salt/solvate multiplicity Salt/Solvates

16 Automatic validation and automatic fix Standardizer Structure Checker Validation Quality checks (substructures, unbalanced charge, etc.) Stereochemistry related automatic fixes Configuration file adjustment

17 MyStaging vs. AllSubmissions Status and detailed message Searchable fields Items assigned to registrars Staging Area

18 Submission Correction Page Manual correction of structure or data System-, quality- and stereo-checkers/fixers Batch registration using the fixers

19 Match Service Exact, Metadata, 2D, Tautomer, 2D&Tautomer Possible hits (mock registration) Match list (unique, replace, accept options)

20 Features Amendment Amendment of registered compounds Amendment on Parent/Version/Lot level Structure, metadata, MW, salt/solvate info Version correction according to business rules Multicomponent compounds (number of components, structure, range/percentage) Restriction level

21 Audit history of amendments Initial registration Any amendment Deletion/undeletion Features Audit History

22 Registry search client Features Search Client Duplicate, 2D, tautomer Metadata, MW Export to file (under development)

23 Demo

24 Future Plans Make all business logic related part easily configurable Role-Customizable amendment and access Customizable migration and bulk loader tools GUI for the configuration of structure checkers and fixers Live feedback to the chemist about quality Report on status of submissions Ability to fix submission without the interaction of the registrar

25 Acknowledgements Matt Jones Charlie Wilkins Paul Wallace Shane Weaver Matt Biggs Rama Bhamidipati

26 Acknowledgement