Integrated Compound Management using Daylight TM, Java TM and Oracle ® The GNF Compound Management System Project Elena Rodriguez, GNF Steven Wilkens,

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Presentation transcript:

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, NM2 Initial GNF Compound Management Challenges No compound registry No compound registry –File-based –No searching capability No automated plate tracking No automated plate tracking –Error prone –Manual entry No project management No project management –Lack of tracking and scheduling Problems with scalability Problems with scalability –Reliability of underlying systems –Manual process bottlenecks

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM3 Imminent Challenges Growth of compound collection Growth of compound collection Increased screening throughput Increased screening throughput Migration from 384 to 1536 storage format Migration from 384 to 1536 storage format Establishment of GNF Lead Discovery effort Establishment of GNF Lead Discovery effort Spin-off company support Spin-off company support

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM4 Desired Objectives Capture and maintain compound collection in secure, scalable, electronic format Capture and maintain compound collection in secure, scalable, electronic format Design and implement web-based information management tools in order to: 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, NM5 Goal: The GNF Information Management Center GRS: GNF Registration System GRS: GNF Registration System –Secure, scalable, searchable corporate registry PRS: Plate Reformatting System PRS: Plate Reformatting System –Transactional data capture for core facility process CLS: Container Locator System CLS: Container Locator System –Enterprise-wide container management CRS: Compound Request System CRS: Compound Request System –Operational component of lead follow-up process

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM6 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, NM7 GNF Registration System Built on DayCart! Built on DayCart! Batch load of SD files, library based Batch load of SD files, library based One-off registration One-off registration Structure searching Structure searching Compound library comparison Compound library comparison Foundation for compound follow-up Foundation for compound follow-up

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM8

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM9

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM10

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM11

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM12

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM13

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM14

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM15 GNF Plating Operation

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM16 Plate Reformatting System

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM17

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM18

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM19 Container Locator System

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM20 Compound Request System On-line ordering of follow-up material On-line ordering of follow-up material Linked to GRS and PRS data Linked to GRS and PRS data

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’02 Conference Santa Fe, NM21 Development Team Genomics Institute of the Novartis Research Foundation (GNF) 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 Managed Ventures LLC –Jack Crawford –Chris Palmer –Robert Bamford –Chris Novak –Brad Ziola –Kim Collins –Ben Chang Special thanks to: 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, NM22 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, NM23 Demonstration Chris Palmer Chris Palmer Managed Ventures LLC