Published on July 1, 2009
Adjusting Information Flow from In House HTS to Global Outsourcing Partners. Brian Bissett Pfizer Inc. Groton CT Structural and Automation Sciences
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
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
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)
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
The Traditional Model Idea Structure-based design Computational Chemistry Combinatorial Chemistry To Chemistry Synthesis & Purification To Users Screening DB
The Brave New World Model Idea Ohio China India Synthesis & Purification Screening To DB Users
Serv-U File Server
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
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.
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.
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.
Loading Data - BioLoader Web based tool for Assay Data Loading. Same tool Utilized at all sites for all screens.
BioLoader Screen Selection Any properly registered Screen can load data using Bioloader. Users have access to screens based on their specific needs.
BioLoader Main Screen Shows Data Loaded and Data Pending to Load
The Loading Process – User Feedback
A Successful Data Load
Getting Results - Research Gateway
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.
RGATE – Query Methods
Running RGATE Query Some Queries take hours or even days to run. Time depends on number of CP’s to be returned and computing required.
RGATE – Report Creation from DB
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.
Automated FTP File Processing
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.
Additional Resources Practical Pharmaceutical Laboratory Automation Hardcover: 464 pages Publisher: CRC Press (May 2003) ISBN: 0849318149 Automated Data Analysis with Excel Softcover: 442 Pages Chapman & Hall (June 2007) ISBN: 1-58488-885-7
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
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