1. PUBLIC1 2008 ChemAxon European UGM Building an Electronic Research Habitat at ETC Peter Condron

2. PUBLIC2 Who ? The Experimental Therapeutics Centre (ETC) was founded in 2007 with the mission to –engage in early stage drug discovery and development –develop innovative research tools for clinical analysis –set-up public-private partnerships to facilitate the advancement of drug candidates.

3. PUBLIC3 Singapore

4. PUBLIC4 Institute of Bioengineering & Nanotechnology Bioprocessing Technology Institute Bioinformatics Institute Institute of Molecular and Cell Biology Genome Institute of Singapore GSK Health Sciences Authority (HSA) Experimental Therapeutics Centre Novartis (NITD) Schering Plough Translational Research Eli Lilly

5. PUBLIC5 Structure and Capabilities of ETC Target Validation with collaborative partners Assay development and validation Reagent development and production - Protein production - mAb production Core Technologies Project Management HTS (siRNA, phenotypic) Validated targets, new exciting technologies, novel therapeutics, quality reagents & diagnostics Output

6. PUBLIC6 Building an Electronic Research Habitat at ETC Integrated Informatics Environment A set of inter-related IT platforms that allows data to be: –Accessed –Queried –Integrated –Visualized Independently of equipment, data type, source, originator, format and with a minimal of effort

7. PUBLIC7 High Level View Chemistry Library Chemistry Inventory HTS Manager Results Manager Electronic Lab Notebook

8. PUBLIC8 Slightly More Informative View Chemistry Library Chemistry Inventory HTS Manager Results Manager Electronic Lab Notebook eNovator eLN Bespoke in-house Developed Applications jChem

9. PUBLIC9 Insanely Detailed View

10. PUBLIC10 Why jChem Cartridge? Ability to handle ~10 Million Compounds Easy to Register / Search Easy to Integrate with other Systems Easy to Customize Building on existing skills (Oracle) Rapid Implementation

11. PUBLIC11 Approach Iterative methodology Time-box development Phase – Gate Process control mechanism

12. PUBLIC12

13. PUBLIC13 Results

14. PUBLIC14

15. PUBLIC15

16. PUBLIC16

17. PUBLIC17

18. PUBLIC18

19. PUBLIC19

20. PUBLIC20

21. PUBLIC21 Results Complete enterprise Chemical Registry System –Centralized Oracle Database to store all compound information Completed –ETC registry number system for all compounds (The ETC number) Completed –Ability to add newly synthesized compounds to the database Completed –New compound QC: Duplicates, Similarity matches, Chemical properties Completed –Review and Approval workflow for new compounds Completed –Bulk / Library upload request and approval mechanism Completed –eLN link for synthesis protocols, project information Completed –Substructure, Superstructure, Similarity Searches Completed –Chemical property / Metadata Searches Completed –Marvin View / Sketch Integration Completed –Chemical Calculator Integration Completed –User / Group Management

22. PUBLIC22 Results Designed / Developed / Tested / Deployed to Production in 1.5 Months with 1.5 FTE !!

23. PUBLIC23 Thoughts so far Really well thought out / efficient core functionality Cartridge allows access to majority of functionality Simple to integrate with.net Rapidly deployable Jchem Manager application a bit clunky.net documentation / examples a bit lacking License files for calculators a bit problematic Knowledgeable / Responsive Support (Thanks)

24. PUBLIC24 Next Looking forward to creating v2.0 (Sometime Q4 this year) –Migrate to version 5.0 –Improved UI –Improved integration model (Services)

25. PUBLIC25 info@etc.a-star.edu.sg www.etc.a-star.edu.sg