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

InventorySystem

Library and Reaction Registration

CompoundRegistration

Property Registration

Inhouse Compounds

EnumerationSystem

PropertyCalculations

ELNSystem

Registration

Transitoryarea

Corporate Registry

External Compounds

Analytics

Chem. PropertyMeasurements

BiologicalAssays

Chemical structure registration

Analytics

External Compounds

Inhouse Compounds

EnumerationSystem

Standardizedproduct

structures

Registration

Data mapping /standardization

Structurestandardization

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.

ELNSystem

Transitoryarea

DuplicationControl

Options:connectivity,

tautomer,stereoisomer,

andsalt/solvent

level

Corporate Registry

Batch / lot / sample

duplicationcontrol

Production related data(Batch, lot, quantity, etc.)

Purity data(sample)

Data related toreaction basedenumeration

Structurequality check

Draft DB architecture – compounds

Library and reaction registration

Chemical structures Purity data

(batch / lot / sample)

TLC, LCMS,NMR, etc.

dataand/orimages

Analytics

Registration ofInhousely

Synthesized Compounds

EnumerationSystem

Standardizedproduct

structuresRegistration

ofMarkush str. and building

blocks

OverlapCheck

Registration

Transitoryarea

ELNSystem

Reactionand/or

componentduplication

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. propertypredictions

Analytics

Biologicalassays(in vitro,in vivo,

preclinical)

CorporateRegistry

Purity data (sample)TLC, LCMS, NMR,etc. data/images

Predictedproperties

Chemicalproperty

measurements

Preprocessedexperimental

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

Draft DB architecture - compounds