19 May 2005Copyright © 2005 – Kelaroo, Inc. Kelaroo Applications & ChemAxon Components: Reagent Management Robert D. Feinstein, Ph.D. Kelaroo, Inc. –

19 May 2005Copyright © 2005 – Kelaroo, Inc. Kelaroo is a scientific solutions provider combining informatics products and services that help pharmaceutical and biotechnology companies to leverage their drug discovery data. Company founded in 2000 Over 30 clients in Southern California and beyond, from biotechnology startups to Fortune 500 corporations. Expertise in cheminformatics applications and vendors, including: MDL, SciTegic, Oracle,.NET, Daylight, ChemAxon, Accelrys, and more… Kelaroo – Who we are…

19 May 2005Copyright © 2005 – Kelaroo, Inc. Kelaroos Vendor-Neutral Solutions Kelaroo has developed many reagent and compound registration and library enumeration systems. Our vendor-neutral systems are integrated to provide essential cheminformatics functionality: Reagent Management Library Enumeration Compound Registration

19 May 2005Copyright © 2005 – Kelaroo, Inc. Reagent Management Functional capabilities: In-house container inventory data management: –Searching: (sub)structure, CAS#, MFCD#, barcode, etc. –Container history & tracking –Reagent list generation & list logic Container request generation & processing Integrated view of purchasable reagents (catalog items) Reordering / requisition generation Solution: Web-based application + services Integrated with content sources Designed for use with a variety of cartridges and sketchers: –ChemAxon / MDL / Daylight / other cartridges –Marvin, ISIS/Draw, MDL/Draw, ChemDraw, JME

19 May 2005Copyright © 2005 – Kelaroo, Inc. KRMS Objectives: All web-based, no ISIS/Base client Integration of Containers & Catalog Items Container Requests & Tracking Catalog Item Registry Catalog Item Requisitions Options for: –Oracle data cartridge (JChem) –Chemical editor (Marvin)

19 May 2005Copyright © 2005 – Kelaroo, Inc. Reagent Searching

19 May 2005Copyright © 2005 – Kelaroo, Inc. Containers & Locations

19 May 2005Copyright © 2005 – Kelaroo, Inc. Catalog Items Container View Catalog Item View

19 May 2005Copyright © 2005 – Kelaroo, Inc. Reagent Sets & List Logic

19 May 2005Copyright © 2005 – Kelaroo, Inc. Requests

19 May 2005Copyright © 2005 – Kelaroo, Inc. Reagent Return & Inventory Reconciliation

19 May 2005Copyright © 2005 – Kelaroo, Inc. KRMS – Status & Future Beta Deployment of v1.0 at GNF Catalog Item Concordance Integration with KALEA ASP (hosted solution) KALEA JChem & Reactor

19 May 2005Copyright © 2005 – Kelaroo, Inc. Library Enumeration Functional capabilities: Reaction- & Template-based Library encoding & enumeration Familiar objects as reusable & extensible entities –Libraries, Reactant Sets, Product Sets –Synthesis Schemes, Reaction Steps, Generic Reactions –Reaction Transformations, Functional Group Queries Enumeration must be fast and clean Integration with reagent & compound registration systems Solution: Web-based application + services Integrated with registration systems Designed for use with a variety of computational engines: –SciTegics Pipeline Pilot –ChemAxons Reactor –Daylights Reaction Toolkit –MDLs Isentris components

19 May 2005Copyright © 2005 – Kelaroo, Inc. KALEA - Design C#.NET Web Services Pipeline Pilot ISIS/Base & ChimePro Oracle & MDL Direct (Molecules data cartridge) Client Web Server Application Server(s) File Server IIS SciTegic Pipeline Pilot File Repository ALEAv2 C#.NET Database Server PPilot SOAP Server Compounds Service Reactants Service ACD Service MDL Direct Oracle Jobs Service

19 May 2005Copyright © 2005 – Kelaroo, Inc. Enumerations Reactant Sets + Synthesis Scheme

19 May 2005Copyright © 2005 – Kelaroo, Inc. Synthesis Schemes Generic Reactions used to initialize new Reaction Steps

19 May 2005Copyright © 2005 – Kelaroo, Inc. Reactants & Reactant Sets Product & Product Sets very similar

19 May 2005Copyright © 2005 – Kelaroo, Inc. Reactant Sets & Registration Transfer from KRMS, or… SD Files or ID List import: Field mapping On-the-fly registration

19 May 2005Copyright © 2005 – Kelaroo, Inc. Kelaroo solutions to promote ChemAxon technology… What would you company be interested in? KRMS Catalog Item Concordance Database KALEA using JChem & Reactor Other…?

19 May 2005Copyright © 2005 – Kelaroo, Inc. Acknowledgements Kelaroo Team GNF ChemAxon Questions / Comments?