Скачать презентацию Integrated Compound Management TM TM using Daylight Скачать презентацию Integrated Compound Management TM TM using Daylight

651f63c89801697fd79a3ce5f94396eb.ppt

  • Количество слайдов: 23

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

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 8

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 9

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 10

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 11

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 12

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 13

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

Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Elena Rodriguez, Steven Wilkens, Chris Palmer & Jack Crawford MUG ’ 02 Conference • Santa Fe, NM 17

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