Transcript Plate Reformating System

Integrated Compound Management
TM
TM
®
using Daylight , Java and Oracle
The GNF Compound Management System Project
Elena Rodriguez, GNF
Steven Wilkens, GNF
Chris Palmer, MVLLC
Jack Crawford, MVLLC
Initial GNF Compound
Management Challenges

No compound
registry
– File-based
– No searching
capability
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Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
No project
management
– Lack of tracking and
scheduling
No automated
plate tracking
– Error prone
– Manual entry
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Problems with
scalability
– Reliability of
underlying systems
– Manual process
bottlenecks
MUG ’02 Conference • Santa Fe, NM
2
Imminent Challenges

Growth of compound collection

Increased screening throughput

Migration from 384 to 1536 storage format

Establishment of GNF Lead Discovery effort
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Spin-off company support
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
3
Desired Objectives

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Capture and maintain compound collection
in secure, scalable, electronic format
Design and implement web-based
information management tools in order to:
– Make intelligent business decisions based on
current collection status
– Make intelligent scientific decisions based on
cheminformatics data
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
4
Goal: The GNF Information
Management Center

GRS: GNF Registration System
– Secure, scalable, searchable corporate registry

PRS: Plate Reformatting System
– Transactional data capture for core facility process

CLS: Container Locator System
– Enterprise-wide container management

CRS: Compound Request System
– Operational component of lead follow-up process
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
5
GNF Compound Flow
Synthesis Design
ChemDraw
Precursor Selection
Reagent Selector
Virtual Library
Construction
Afferent
High Density
Storage
CLS
96DW Plates
PRS
Follow-up
Requests
CRS
High Throughput
Screening
Synthesis
IRORI SynthMan
SD File Load
GRS
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
Structure
Searching and
6
Library Querying
GNF Registration System
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Built on DayCart!
Batch load of SD files, library based
One-off registration
Structure searching
Compound library comparison
Foundation for compound follow-up
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
7
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
8
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
9
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
10
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
11
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
12
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
13
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
14
GNF Plating Operation
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
15
Plate Reformatting System
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
16
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
17
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
18
Container Locator System
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
19
Compound Request System
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On-line ordering of
follow-up material
Linked to GRS and
PRS data
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
20
Development Team

Genomics Institute of the
Novartis Research
Foundation (GNF)
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Steven Wilkens
Elena Rodriguez
Kristina Burow
Jeff Janes
Kaisheng Chen
Jared Ek
Paul Calvin
Christina Guintu
Dennis Theodoropoulos
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
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Managed Ventures LLC
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Jack Crawford
Chris Palmer
Robert Bamford
Chris Novak
Brad Ziola
Kim Collins
Ben Chang
Special thanks to:
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Jack Delany, Daylight
Michael Tennant, Syrrx
Alberto Gobbi, Anadys
Bernd Rhode, Novartis
MUG ’02 Conference • Santa Fe, NM
21
Technology Stack
JVM
JInfoNe
t
Marvin
ChemDraw
jChem jKlustor
Java Servlets
Web Services
Daylight Toolkit
Apache Tomcat
Solaris • Linux
Oracle8i & 9i • DayCart Cartridge
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
22
Demonstration

Chris Palmer
Managed Ventures LLC
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
23