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

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

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 structures and related data accordingly.

General requirements Convert compound structures to a standard format according to customizable rules Enable duplication control Generate a unique compound registration ID 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 accessible for external applications (e.g. inventory, ELN, biological assay system, etc.)

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

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

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

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

Draft DB architecture – compounds

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

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

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

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

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

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

Thank you for your attention!

Draft DB architecture - compounds