BE Grid Seminar

12 Jun 2007

Information TechnologySLT Update

June 12th 2007J&J, Medicines & Neutricionals IT

Serge Masyn

BE Grid Seminar

12 Jun 2007

Acknowledgements

• Information Technology– Jeffrey Mathers, Director Pharma R&D IT - Research & Innovation– Patrick Marichal, RED IT Program Manager– David Neilson, Senior Director Global RED IT, now CIO ALZA

• Business– Senior Business Sponsorship– Trevor Howe, Wendy Sanderson, Pascal Bonnet, …Scientists

Molecular Informatics– Andrew Chow, Don Heald, …Scientists Clinical Pharmacology– Scientists and IT staff who voluntarily put their PC in the GRID

• Supplier– The United Devices Project Lead and Team

BE Grid Seminar

12 Jun 2007

Johnson & Johnson Background

• 190+ Operating Companies– Ortho McNeil, Janssen Pharmaceutica, Tibotec, DePuy, …

• 100K+ Employees• Organized into Consumer, MD&D, Medicines & Neutricionals Sectors• More than a thousand products in more than hundred categories

– NeutrogenaTM, Piz BuinTM, AcuvueTM, BenecolTM, Listerine, …– PrezistaTM, MotiliumTM, ImodiumTM, RisperdalTM, DuragesicTM, …– OneTouchTM, Knee Transplants, Surgery Kits,

• Decentralized Management System• Globally Diverse• Constant State of Change• Value based culture: Our Credo

BE Grid Seminar

12 Jun 2007

Major R&D Sites

18 December 2003

J&J PRD, Beerse

J&J PRD, Spring House

J&J PRD, Titusville

ALZA, MT View

J&J PRD, Raritan

(##) Approx Headcount YE 2006Major R&D SITES

TRANSFORM, Boston

~10,000 HC

J&J PRD, La JollaTIBOTEC

CENTOCOR

BE Grid Seminar

12 Jun 2007

Janssen Pharmaceutica & J&J PRD background

Janssen Pharmaceutica, Beerse, BelgiumDr. Paul Janssen created Janssen Pharmaceutica in 1953Part of Johnson & Johnson since 1961Invented over 75 new drugs

Dr. Paul Janssen Research CenterInaugurated in 2004~10 000 employees

BE Grid Seminar

12 Jun 2007

The Grid Project - Business Drivers

• Increasing pressure to shorten cycle times for drug development– 12-15 years from inception to market

• Continual pressure to reduce drug development costs– Mio $1,000+

• Continual pressure to – Increase return on investment– Provide added value – Reduce the cost of ownership of

information technology

BE Grid Seminar

12 Jun 2007

Challenges & Opportunities• Data explosion requiring more

computing intensive platforms• Increased complexity and use of

in-silico models requiring computing intensive platforms

• High investment & maintenance cost of high performance computing platforms

• Faster desktops at our availability• Untapped potential

of cycle times offast desktops atour disposal

BE Grid Seminar

12 Jun 2007

The Evolution of the Grid at J&J

2004 2006

Ran pilots with different suppliers with moderate success

ARDA Service Model in 2006

Pilot Project with United Devices in 20041 United Devices Meta-Platform Server running 300 concurrent licensesIn total 376 Nodes or 420 CPU’s

Production EnvironmentUnited Devices 5.1/ MP Insight 3.2 (Go Live: 20-Dec-2004)Currently 1200 CPUs (60/40 Win/Lin)

Early Adopters Users2 primary users

35 Registered users8 “hard core” users

2 (pilot) applicationsVirtual Screening ProjectPK modelling project

15 production applications,5 “hard core” apps

VS core job processedConsumed 22735 cpu hrs = 939 cpu days

2005 processed 18,000 jobs20K GHz hrs/month – sometimes more

Limited startup cost IAR order of maintenance cost of High Performance platforms; yearly 10% of IAR maintenance fee

BE Grid Seminar

12 Jun 2007

J&J PRD’s Grid Definition

A collection of networked computer resources managed by one or more software agents that is made to resemble in use and in measure, a less granular computational resource. Typical Grid Use Case

BE Grid Seminar

12 Jun 2007

The Distributed (Grid) Computing Project Goals

• Enable new ways of doing science– By providing adequate computing capacity at reasonable cost allowing to

introduce new algorithms and tools

• Speed up the scientific process– By boosting calculation time– By better targeting physical screening campaigns

• Enable Data Driven Decision Making– By applying in-silico models and predictive tools

• Lower the cost– Of physical screening campaigns by better targeting– By better usage of the global available capacity of high performance

computing infrastructure– By better usage of the desktop computing infrastructure

BE Grid Seminar

12 Jun 2007

PhRD Example: Receptor-Ligand Docking

•Identify best candidate families for physical screening

•Identify candidates that we do not have in physical inventory

•Reduction in synthesis time/cost; screening time/cost

Stereo view of benzamidine (red) docked in the active site of trypsin (blue) (PDB structure ID 3ptb), source http://cnx.org/

BE Grid Seminar

12 Jun 2007

PhRD Example: Pharmacophore Based Screening

Test1:3D FlexSearch of the commercial available database (234 056 cpds)Query includes the following features:- H-Bond donors and acceptors, hydrophobic groups, partial match, Markush formulaAnd the following constraints:- surface volume, spatial points, spatial plane, torus

Test2:3D FlexSearch of an in-house database ( ~3.3 millions cpds)Query includes the following features:- H-Bond donor, 2 hydrophobics with spatial point constraints

Devices CPU Job time (h) CPU Job time (h)SGI O200 4 X Mips R12000, 360 MHz 30h 34 min.SGI Fuel 1 X Mips R14000, 600 MHz 86h 02 min. 1 X Mips R14000, 600 MHz XXIntel / Linux 1 X Intel Xeon, 3.6 GHz 55h 1 X Intel Xeon, 3.6 GHz ~100 daysGRID (hitlist) 360 connected devices (avg) 2h 42 minGRID (Unity DB) 360 connected devices (avg) 1h 45 min 262 connected devices (avg) ~17h

Test1 Test2

BE Grid Seminar

12 Jun 2007

PhRD Example: PK Dose Modeling

• Parallel Model Optimization• Rigorous model testing• Automated Optimization• Benefits:

– 20-40% reduction in model optimization time

– ~10-15% higher quality models

• Key projects: series of must-do compounds in drug development pipeline

PK, pharmacokinetics, what does the body to the drug

BE Grid Seminar

12 Jun 2007

Today’s Application Base

• Molecular Informatics– Protein-Ligand Docking– Pharmacokinetic Modelling and Trial Simulation– Pharmacophore Search– Molecular Mechanical Force Fields Calculations for the simulation of

Biomolecules• Genomics-Bioinformatics

– BLAST 2.0, (Basic Local Alignment Search Tool), provides a method for rapid searching of nucleotide and protein databases.

– Gene Expression Micro Array Analysis• Potential Applications

– Image Rendering– Sales & Marketing Data Mining– Accelerating Natural Language Processing– SAS-integration– Mathematica Integration

BE Grid Seminar

12 Jun 2007

From Skunk works Pilot to Service Model

Software InfrastructureHardware Infrastructure

United Devices Technical SupportIn House Technical Expertise

Management/MonitoringCapacity Scaling

Program Delivery

BE Grid Seminar

12 Jun 2007

The Grid Community

BE Grid Seminar

12 Jun 2007

Grid Reward and Recognitions

• The Grid project has been awarded externally and internally for its innovation in IT, having transformed businesses processes, and for creating unprecedented opportunities.– UD Vision Award, 2006– J&J EUIM Best poster, 2005– Data News ICT Manager of the Year Award, 2005– J&J Corporate IMAGE Award, 2005– J&J Standards of Leadership Awards, 2003-2006– More to be announced…