Integrated Compound Management
using Daylight
TM
, Java
TM
and Oracle
®
The GNF Compound Management System Project
Elena Rodriguez, GNF
Steven Wilkens, GNF
Chris Palmer, MVLLC
Jack Crawford, MVLLC
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
2
Initial GNF Compound
Management Challenges
No compound
registry
–
File
-
based
–
No searching
capability
No automated
plate tracking
–
Error prone
–
Manual entry
No project
management
–
Lack of tracking and
scheduling
Problems with
scalability
–
Reliability of
underlying systems
–
Manual process
bottlenecks
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
3
Imminent Challenges
Growth of
compound collection
Increased
screening throughput
Migration from
384 to 1536
storage format
Establishment of GNF
Lead Discovery effort
Spin
-
off company
support
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
4
Desired Objectives
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
5
Goal: The GNF
I
nformation
M
anagement
C
enter
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
6
GNF Compound Flow
96DW Plates
PRS
SD File Load
GRS
Structure
Searching and
Library Querying
Synthesis Design
ChemDraw
Precursor Selection
Reagent Selector
Synthesis
IRORI SynthMan
Virtual Library
Construction
Afferent
High Density
Storage
CLS
High Throughput
Screening
Follow
-
up
Requests
CRS
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
7
G
NF
R
egistration
S
ystem
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
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
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
15
GNF Plating Operation
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
16
P
late
R
eformatting
S
ystem
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
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
19
C
ontainer
L
ocator
S
ystem
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
20
C
ompound
R
equest
S
ystem
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
21
Development Team
Genomics Institute of the
Novartis Research
Foundation (GNF)
–
Steven Wilkens
–
Elena Rodriguez
–
Kristina Burow
–
Jeff Janes
–
Kaisheng Chen
–
Jared Ek
–
Paul Calvin
–
Christina Guintu
–
Dennis Theodoropoulos
Managed Ventures LLC
–
Jack Crawford
–
Chris Palmer
–
Robert Bamford
–
Chris Novak
–
Brad Ziola
–
Kim Collins
–
Ben Chang
Special thanks to:
–
Jack Delany, Daylight
–
Michael Tennant, Syrrx
–
Alberto Gobbi, Anadys
–
Bernd Rhode, Novartis
Elena Rodriguez, Steven Wilkens,
Chris Palmer & Jack Crawford
MUG ’02 Conference • Santa Fe, NM
22
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
23
Demonstration
Chris Palmer
Managed Ventures LLC
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