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Integrated Compound Management using Daylight TM , Java TM and Oracle ® The GNF Compound Management System Project

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. No compound registry File-based No searching capability No automated plate tracking

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Integrated Compound Management using Daylight TM , Java TM and Oracle ® The GNF Compound Management System Project

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  1. Integrated Compound Management using DaylightTM, JavaTM and Oracle®The GNF Compound Management System Project Elena Rodriguez, GNF Steven Wilkens, GNF Chris Palmer, MVLLC Jack Crawford, MVLLC

  2. 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 Initial GNF Compound Management Challenges 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 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 MUG ’02 Conference • Santa Fe, NM

  5. 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 MUG ’02 Conference • Santa Fe, NM

  6. Synthesis Design ChemDraw Follow-up Requests CRS Precursor Selection Reagent Selector High Density Storage CLS Virtual Library Construction Afferent 96DW Plates PRS High Throughput Screening Synthesis IRORI SynthMan SD File Load GRS Structure Searching and Library Querying GNF Compound Flow MUG ’02 Conference • Santa Fe, NM

  7. GNF Registration System • Built on DayCart! • Batch load of SD files, library based • One-off registration • Structure searching • Compound library comparison • Foundation for compound follow-up MUG ’02 Conference • Santa Fe, NM

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  15. GNF Plating Operation MUG ’02 Conference • Santa Fe, NM

  16. Plate Reformatting System MUG ’02 Conference • Santa Fe, NM

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  19. Container Locator System MUG ’02 Conference • Santa Fe, NM

  20. Compound Request System • On-line ordering of follow-up material • Linked to GRS and PRS data MUG ’02 Conference • Santa Fe, NM

  21. 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 Development Team MUG ’02 Conference • Santa Fe, NM

  22. JVM JInfoNet Marvin ChemDraw jChem jKlustor Java Servlets Web Services Daylight Toolkit Apache Tomcat Solaris • Linux Oracle8i & 9i • DayCart Cartridge Technology Stack MUG ’02 Conference • Santa Fe, NM

  23. Demonstration • Chris Palmer Managed Ventures LLC MUG ’02 Conference • Santa Fe, NM

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