MDL UGM April 2007

1 Property of Pfizer, Inc.

Chemistry Informatics at Pfizer: Past, Present, and Future

Chris L. Waller, Ph.D.

World Wide Chemistry Informatics

Pfizer Global Research and Development

[email protected]


Outline

• Drug Discovery Factoids

• Service Oriented Architecture

• Application Integration

• Putting it all Together


Factoids


R&D: Long, Expensive and Risky

1614121086420

Years

Cost = $1.3B/new drug

TargetSelection

ChemicalSelection

ClinicalTrials

Launch

Discovery(2-10 years)

Pre-clinical TestingLaboratory and animal testing

Phase 120-80 healthy volunteers - safety and dosage

Phase 2100-300 patient volunteers efficacy & safety

Phase 33,000-5,000 patient volunteers used to monitor

adverse reactions to long-term use

FDA Review/Approval


Productivity is Decreasing

Source: PhRMA, FDA, Lehman Brothers; The 2004 Industry R&D Expense is an estimate

$0

$5

$10

$15

$20

$25

$30

$35

1980 1984 1988 1992 1996 2000 2004

0

20

40

60

80

100

120

140

160

180

200

Annual NMEApprovals

Industry R&D Expense

($ Billions)

R&D Investment

NME Approvals


Informatics Costs are Rising…and Budgets are Shrinking

• Pharmaceutical companies are looking at comparators to estimate what the appropriate level of IT/informatics spend should be– Airlines, Automotive…(these companies spend ~2% of revenue on

IT)• Federal Express

– 2005 Revenue: $31.5B– IT Budget: $1B– 3%

• Pfizer– 2005 Revenue: $50.8B– IT Budget: $1.8B– 3.5%


Decreasing Budgets Increasing User Demands.. Are Drivers Towards

– Infrastructure Changes• Simplification • Flexibility• Standards

– Software Implementation Changes• Development Of Reusable Software• Think Services!• Think Components!

Consequences …


Service Oriented Architecture





workflow solution

Web services orchestrate

composite applications

pipelines

activity

modular reuse

Business process

capabilities


SOA – WW Chemistry Informatics

workflow solutioncapabilities

Presentation Component

Enumeration Service

Registration Service

Uniqueness Checking Service

Search Service

Validation Service

Design Component

Property Calculation Service

Enumerate

Search

Design

Register

Identify

Display

Validate

Compute



Enumeration Service



Search Service

Validation Service

Design Component



Components Services



Components Services

GU

I

Interface

Wrap

per

Calcu

lator

Interface


Search DatabasesSearch Technologies

Chemical Structure Service

Structure Service API

CSSGUI Components Calculation Services

Key Customer Advantages• Accurate Data• High performance• Enhanced toolset• “one stop shopping”• fast data integration• consistent user interface

Key Informatics Advantages• vendor agnostic• decreased implementation time• fast learning curve for implementation• technology changes without GUI impact• launch pad for SOA implementations


Workflow


Enumeration Service



Search Service

Validation Service

Design Component


From Capabilities to Workflow

Enumerate

Search

Design

Register

Identify

Display

Validate

Compute

“Register” - Commit

capabilities


Tool Integration

WorkflowRegistration Service

Uniqueness Checking Service Search Service

Validation Service

“Register” - Commit

Register


Accord Structure Checker /

Accord Chemistry Cartridge

Accord Chemistry Cartridge

Accord Chemistry Java Object

MN.Tautomer /

Accord SDK

Accord SDK


Application Integration


Drug Finders

Proprietary Literature

Patents

Public DomainSimulation

The Next Big Thing!

Increased need for:• Data Integration• Application Integration


Drug Discovery

LeadSeries

Synthesis &Purification

GAPS

Sample Characterization

AP-3

ACDLabsSpecMan

Biological Testing

BiologyeNotebook

SampleRegistration

CombiChemRegistration

MedChemRegistration

Synthetic Strategy

ReagentSelector

ChemistryeNotebook

SMART

ACD

Hypothesis Generation

BeilsteinCrossfire

(e-)Literature

SciFinder

Interpretation of Results

ISISBase(ISIS for Excel)

Spotfire

ComputationalChemistry Tools


Typical Desktop Footprint

0

100

200

300

400

500

600

700

MB

ytes

03/2907:30

03/2908:00

03/2908:30

03/2909:00

03/2909:30

03/2910:00

03/2910:30

03/2911:00

03/2911:30

03/2912:00

03/2912:30

03/2913:00

03/2913:30

03/2914:00

03/2914:30

03/2915:00

AMRANALL3E6784

TeamQuest

SpotFire

SciFinder

Outlook

OTHER

MS Word/Excel

MOVIT

McAfee

Keyserver

Java Web Start Applications

ISIS Base/Draw

IExplore

Exceed

ENotebook

ChemDraw

Acrobat

ACD Labs


Application Integration – Office Style

File Edit View Go Actions Tools Help

Access Pharm. Data

Manage Workflow

Design Compound

Synthesize Cpd.

…

Triage HTS Data

1. Load Data2. Cluster3. Visualize Data4. Identify Hits

Embedded Views

Link to Native

Application


Beware!

• Completely customizable• Connect to multiple servers /

databases• Real time data

• Window linking• Web browsing

• Research

http://www.grotrader.com


One Possible Solution?


User-centered Design


Composite Applications


Putting it all Together


Comp Chem Toolkit

CompoundSearch Service

CompoundLookup Service

Common Services

PLP WebServices

MoleculeDatabases

SARMart

RegistrationManager

QueryEngine

EnumerationService

Prop. Calc.Engine

Adapters

Structures

PGVL GCSW RGate

Adapters

ReactionDatabases

PCATAP-3GAPSCeNMoViT

2006: Legacy of The Lipitor Years

Pipeline Pilot Spotfire

ISISDraw ChemDraw MarvinDraw

ChimePro ACJO

UniquenessChecker

Verify andValidate

Marvin


Comp Chem Toolkit



Common Services

PLP WebServices

SARMart

RegistrationManager

QueryEngine

EnumerationService

Prop. Calc.Engine

Structures

PGVL GCSW RGatePCATAP-3GAPSCeNMoViT

2007: Thinning the Herd

Pipeline Pilot Spotfire

ISISDraw*

ChimePro ACJO

UniquenessChecker

Verify andValidate

Discovery Gate

MDLDraw

DiscoveryGate

Beilstein

MDL ExternalCSS

Database

DiscoveryGate

ACD

Adapters

*ISISDraw is declining technology – MDLDraw is emerging


Analysis WorkbenchInnovation Sandbox Synthesis Workbench Data Access WorkbenchDesign Workbench

Comp Chem Toolkit



Common Services

PLPWeb

Services

SARMart

RegistrationManager

QueryEngine

EnumerationService

Prop. Calc.Engine

Structures

Research Gateway (RGate)Chemistry eNotebook (CeN)

Future State

Integrated Design Desktop (IDD) Spotfire

MDLDraw

UniquenessChecker

Verify andValidate

MDL External

Prous, IBM, etc.

DiscoveryGate

ACD

Adapters

Pipeline Pilot

Internal

Other External

CSSDatabase


Conclusions


Benefits

• Deploy Best in Class services– Implement best fit for purpose– Diverse set of tools and technologies within harmonic infrastructure

• Fixed Capability – Flexible Implementation– Quick adaptation

• to vendor implementations (technology)

• to cost driven technology changes (infrastructure)

• to cost driven vendor selections (procurement)

Best decision making tools for our clients, while reducing support burden to allow for innovation during fixed budget cycles


Many thanks to …

Bo Chao

Henry Dayringer

Kevin Hebbel

Matthias Nolte

Michael Smith

Abraham Thomas

Leiming Zhu

And many others!


Questions

Documents

MDL UGM April 2007