Going live with Registration as a Service

Richard Bolton and Akos Papp 22nd May 2012

Solutions for Cheminformatics

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?

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

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.

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.

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.

GSK

Chemaxon

“External

Facing

Access”

Registration Domain – The Final Architecture

Submissionsweb service

GSK Iot Management

DataStage

Rules Based Registration

Registrar

Chemical Registry

CODS

GSK_LACIR

LPI2

Submission client (eLNB, WebReg)

End User Apps

Bulk Registration Tool

Staging Area

Validation rules

Validation rules

Validation rules

INTERNAL FIREWALL

Standardizers

RaaS

Registrar defined settings

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 9th . 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.

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

Part B

Features and Demo

Solutions for Cheminformatics

Introduction

• Main Features

– Automatic registration

– Validation

– Staging Area

– Match Service

– Amendment

• Demo

• Future plans

Po

ller

Se

rvic

e

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

WebReg

BulkLoader

Registration

Service

ELNB

Submission Workflow

Compound types

• Single and multicomponent compounds

– Single compounds

• Versions (salt/solvate, isotope)

– Multicomponent compounds

• Alternates, formulations, mixtures

Salt/Solvates

• Automatic salt/solvate splitting

• Administration of salt/solvate dictionary

• Parent vs. salt/solvate multiplicity

Validation

• Automatic validation and automatic fix

– Standardizer

– Structure Checker

• Quality checks (substructures, unbalanced charge, etc.)

• Stereochemistry related automatic fixes

– Configuration file adjustment

Staging Area

• MyStaging vs. AllSubmissions

• Status and detailed message

• Searchable fields

• Items assigned to registrars

Submission Correction Page

• Manual correction of structure or data

• System-, quality- and stereo-checkers/fixers

• Batch registration using the fixers

Match Service

• Exact, Metadata, 2D, Tautomer, 2D&Tautomer

• Possible hits (mock registration)

• Match list (unique, replace, accept options)

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

Features – Audit History

• Audit history of amendments

– Initial registration

– Any amendment

– Deletion/undeletion

Features – Search Client

• Registry search client

– Duplicate, 2D, tautomer

– Metadata, MW

– Export to file (under development)

Demo

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

Acknowledgements

Matt Jones

Charlie Wilkins

Paul Wallace

Shane Weaver

Matt Biggs

Rama Bhamidipati

Acknowledgement