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June, 2007

Corporate Registration System - A future solution. Akos Papp. June, 2007. Outline. What is a registration system? General requirements Planned features System architecture Planned configurations Schedule of releases. What is a registration system?.

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June, 2007

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  1. Corporate Registration System- A future solution Akos Papp June, 2007

  2. Outline • What is a registration system? • General requirements • Planned features • System architecture • Planned configurations • Schedule of releases

  3. What is a registration system? • A system that enables to distinguish between compounds that are different according to a specified business logic, and is able to store these chemical structuresandrelated dataaccordingly.

  4. General requirements • Convert compound structures to a standard format according to customizable rules • Enable duplication control • Generate a unique compound registrationID • Consider salts and other auxiliary structures • Handle batches, lots, samples, and mixtures • Stores accompanying data in relation to the registration ID • Make all compound related data accessiblefor external applications (e.g. inventory, ELN, biological assay system, etc.)

  5. Planned chemical features – 1 • Customization capability to follow business logic • Extendable structure standardization rules • Identification, strip and registration of salt and auxiliary structures • Multilevel duplication control (connectivity, stereochemistry, etc.) • Considers tautomers • Hierarchical storage of batches, lots and samples • Proper registration of mixtures

  6. Planned chemical features – 2 • Self-explaining registration IDs • Database logic enabling the optional storage of • Reactions, reagents and intermediates • Libraries and Markush structures • Predicted properties • Preprocessed experimental (analytical, chemical, biological) properties • Wellplate info

  7. System architecture - overall Compound Registration External Compounds Inventory System Inhouse Compounds Corporate Registry Transitory area Property Registration Biological Assays Registration Chem. Property Measurements Library and Reaction Registration Enumeration System Analytics Property Calculations ELN System

  8. Chemical structure registration Primary compounds Duplication Control Options: connectivity, tautomer, stereoisomer, and salt/solvent level Structure standardization Structure quality check External Compounds Salt / counter ions Auxiliary comp. Accompanying data (Supplier, ID, batch, lot, sample, purity, solvent, quantity, price) Data mapping / standardization Batch / lot / sample duplication control Connectivity, tautomer, stereoisomer, and salt level Duplication control Corporate Registry Transitory area Inhouse Compounds Compounds Data related to reaction based enumeration Registration Salt counter ions Cocrystall. comp. Standardized product structures Production related data (Batch, lot, quantity, etc.) Purity data (sample) Enumeration System ELN System Analytics

  9. Draft DB architecture – compounds

  10. Library and reaction registration Registration of Inhousely Synthesized Compounds A n a l y t i c s Corporate Registry Chemical structures Purity data (batch / lot / sample) TLC, LCMS, NMR, etc. data and/or images Transitory area Standardized product structures Registration Enumeration System Registration of Markush str. and building blocks Overlap Check Registration of protocols (theor. conditions), productions (batches, real conditions) Reaction and/or component duplication control Registration of reaction structures, reaction schemes, components, reaction steps, libraries ELN System

  11. Property registration Corporate Registry Biological assays (in vitro, in vivo, preclinical) Predicted properties Chem. property predictions Preprocessed experimental values: viability, inhibition %, Ki, IC50, EC50, LD50, PD/PK values, etc. Preprocessed experimental properties Chemical property measurements Purity data (sample) TLC, LCMS, NMR, etc. data/images Analytics

  12. Planned configurations – 1 • Basic • Standalone solution • Instant JChem with predefined forms and DB structure • Customizable business logic

  13. Planned configurations – 2 • Standard • Client/server solution • Registration plugin for Instant JChem • Oracle, MSSQL, MySQL support (in this order) • Client access synchronizable with existing SQL usn/psw • Compatible with existing storage systems • Transition tables and Registration Authority

  14. Planned configurations – 3 • Professional • Service based solution • Easily implementable into existing storage systems • Web services: SOA(P) support • Enhanced security support (multilevel authorization and encryption) • Web based client side GUI

  15. Schedule of releases • Basic configuration • Autumn 2007 • Standard configuration • End of 2007 or Spring 2008 • Professional configuration • Middle or end of 2008 • Depending on market needs • Looking for cooperators

  16. Thank you for your attention!

  17. Draft DB architecture - compounds

  18. Draft DB architecture - compounds

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