Integrated Compound Management TM TM using Daylight

Integrated Compound Management TM TM ® using Daylight , Java and Oracle The GNF Compound Management System Project Elena Rodriguez, GNF Steven Wilkens, GNF Chris Palmer, MVLLC Jack Crawford, MVLLC 2/27/2002

Initial GNF Compound Management Challenges n No compound registry – – n No automated plate tracking Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford No project management – Lack of tracking and scheduling File-based No searching capability – Error prone – Manual entry n n Problems with scalability – Reliability of underlying systems – Manual process bottlenecks MUG ’ 02 Conference • Santa Fe, NM 2

Imminent Challenges n Growth of compound collection n Increased screening throughput n Migration from 384 to 1536 storage format n Establishment of GNF Lead Discovery effort n Spin-off company support Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 3

Desired Objectives n n 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 4

Goal: The GNF Information Management Center n GRS: GNF Registration System – Secure, scalable, searchable corporate registry n PRS: Plate Reformatting System – Transactional data capture for core facility process n CLS: Container Locator System – Enterprise-wide container management n 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 5

GNF Compound Flow Synthesis Design Chem. Draw Precursor Selection Reagent Selector Virtual Library Construction Afferent High Density Storage CLS 96 DW Plates PRS Follow-up Requests CRS High Throughput Screening Synthesis IRORI Synth. Man SD File Load GRS Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM Structure Searching and 6 Library Querying

GNF Registration System Built on Day. Cart! n Batch load of SD files, library based n One-off registration n Structure searching n Compound library comparison n Foundation for compound follow-up n Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 7

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Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 14

GNF Plating Operation Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 15

Plate Reformatting System Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 16

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Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 18

Container Locator System Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 19

Compound Request System n n 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 20

Development Team n 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 Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford n Managed Ventures LLC – – – – n 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 MUG ’ 02 Conference • Santa Fe, NM 21

Technology Stack JVM JInfo. Net Marvin Chem. Draw j. Chem j. Klustor Java Servlets Web Services Daylight Toolkit Apache Tomcat Solaris • Linux Oracle 8 i & 9 i • Day. Cartridge Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 22

Demonstration n Chris Palmer Managed Ventures LLC Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 23