Adjusting Information Flow from In-house HTS to Global
Outsourcing Partners
Brian Bissett , Staff Scienti st, Molecular Properti es, Pfi zer
This talk will describe the benefi ts and pitf alls of working with a single supplier for screening
services, methods for determining if reliable data is being generated by an outsourcing partner,
and various mechanisms of acti on for manipulati ng, transferring, and integrati ng data into the
corporate environment from a foreign entity.
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Bio-IT World 2009: Adjusting Information Flow from In-house HTS to Global Outsourcing Partners
1. Adjusting Information Flow
from In House HTS to
Global Outsourcing
Partners.
Brian Bissett
Pfizer Inc. Groton CT
Structural and Automation Sciences
2. Overview
HTS/DASH Work Flow
Outsourcing Modifications
Molecular Properties (Solubility, LogD, etc.)
ADME Screens
Data Transfer
Serv U File Server
Data Formatting
Desktop Java J2EE Applications
Data Uploading
Bioloader
Data Viewing
RGATE (Research Gateway)
Future FTP Application
Excel VBA Based
Marshallsoft FTP Component
3. Reality
Despite dramatically increasing expenditures
for in-house pharmaceutical research and
development (R&D) at major drug companies,
few internally discovered, breakthrough
products are on the horizon.
The pharmaceutical industry's R&D
expenditures doubled over the past decade, but
new molecular entity approvals plummeted by
more than 50%. Source: Cutting Edge Information.
As a result of the changing landscape in the
pharmaceutical industry, there will continue to
be considerable consolidation and restructuring
within the industry.
Transformational Disruption in the Pharmaceutical Industry - Jeffrey Leiden, M.D., Ph.D. Clarus
Ventures
6. Global View of Groton Sample Logistics
TA
Dry Store Chemistry
Cambridge,
WuXi, ACSL
ChemBiotech Purification
SND, STL,
LJ Local Cmpd
Sample
Logistics Storage
QC & QQC
(ACSL)
Liquid
Storage
EMS (COE)
Biology
Others – PDM TA Biology
(screening)
7. Compound Flow to Screens
TO SHIPPING
Dry TO SCREENS
Power
DASH Plates
(30 or 4 mM, >2uL)
Liquid Sample
Logistics
30 mM Stock
Assay Ready
Plates
REMP Plate
TO SHIPPING
4 mM; 2ul or 10 uL TO SCREENS
8. The Traditional Model
Idea
Structure-based design
Computational Chemistry
Combinatorial Chemistry
To Chemistry
Synthesis & Purification
To Users
Screening
DB
9. The Brave New World Model
Idea
Ohio
China
India
Synthesis & Purification
Screening
To
DB Users
11. Serv-U Top Level Screen Specific
The Top Level of the File Server has a Directory
for each type of Screen that is Outsourced.
Currently:
LogD
Solubility
Future: pKa & Stability
12. Serv-U Screen Specific Data
Plates = Information we Send to Analiza
Results = Information Analiza Sends to Pfizer
Special = Special Studies
Special Study Files may not conform to agreed upon
standards and may require special intervention to
process and load.
13. Desktop Java Application Formats Data
User Selects appropriate plate from drop
down menu
Files are then reformatted with proper
headers and made compliant with the Pfizer
Bioloader Application.
14. File Changes are Tracked and Logged
Each Reformatted File Processed Creates a log
file which indicates changes made and any
errors that occurred during reprocessing.
15. Loading Data - BioLoader
Web based tool for Assay Data Loading.
Same tool Utilized at all sites for all screens.
16. BioLoader Screen Selection
Any properly registered Screen can load data
using Bioloader.
Users have access to screens based on their
specific needs.
21. RGATE – Select Screen(s) to Query
Computational
Screens require
much longer
computing
times. ACD
Labs, Tripos,
etc.
Multiple screens
and parameters
may be queried
at once.
25. Automated FTP File Processing
Processing the files that come back from
Analiza is a very time consuming process.
Plate Files and Result Files must first be
matched.
The files must then be processed to form a
Results File which can be uploaded using the
Bioloader Tool.
The processed Results Files must then be
manually uploaded to the Oracle DB using the
Bioloader Tool.
A log must be manually kept which records the
last Plate and Results files that were processed,
so the starting point is known the next time the
process is run.
The processed plates need to be compared
against the plates shipped so to guard against
the possibility that compounds were lost.
27. What we have Accomplished
Plate Files and Result Files must first be
matched.
The files must then be processed to form a
Results File which can be uploaded using the
Bioloader Tool.
A log must be manually kept which records the
last Plate and Results files that were processed,
so the starting point is known the next time the
process is run.
The processed plates need to be compared
against the plates shipped so to guard against
the possibility that compounds were lost.
The processed Results Files must then be
automatically uploaded to the Oracle DB using
the Bioloader Tool.
29. Acknowledgements
Marina Shalaeva
Scientist - Molecular Properties Group
Tatyana Doroshenko
Data Manager - Therapeutic Area Scientific Information
Services (TASIS)
Dr. Alex Yanovsky
Associate Research Fellow - Oncology Medicinal Chemistry
Dr. Laurence Philippe
Associate Research Fellow - Analytic and Sample Logistics
George Perkins
Associate Research Fellow - Structural and Automation
Sciences
Aimee N. Kestranek
Analiza - Director of Analytical Services