19 May 2005Copyright © 2005 – Kelaroo, Inc. Kelaroo Applications & ChemAxon Components: Reagent...

19 May 2005 Copyright © 2005 – Kelaroo, Inc.

Kelaroo Applications & ChemAxon Components:

Reagent Management

Robert D. Feinstein, Ph.D.Kelaroo, Inc. – www.kelaroo.com

E-mail: [email protected]

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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…



Kelaroo’s Vendor-Neutral SolutionsKelaroo 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



Reagent ManagementFunctional 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



“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)



Reagent Searching



Containers & Locations



Catalog Items

ContainerView

Catalog ItemView



Reagent Sets & List Logic



Requests



Reagent Return & Inventory Reconciliation



KRMS – Status & Future

• Beta Deployment of v1.0 at GNF• Catalog Item Concordance• Integration with KALEA• ASP (hosted solution)• KALEA JChem & Reactor



Library EnumerationFunctional 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:– SciTegic’s Pipeline Pilot– ChemAxon’s Reactor– Daylight’s Reaction Toolkit– MDL’s Isentris components



KALEA - Design

• C#.NET

• Web Services

• Pipeline Pilot

• ISIS/Base & ChimePro

• Oracle & MDL Direct (Molecules data cartridge)

Client WebServer

Application Server(s) File Server

IISSciTegicPipeline

Pilot

FileRepository

ALEAv2C# .NET

Database Server

PPilotSOAPServer

CompoundsService

ReactantsService

ACDService MDL Direct

OracleJobsService



Enumerations

ReactantSets

+

SynthesisScheme



Synthesis Schemes

Generic Reactionsused to initialize new

Reaction Steps



Reactants & Reactant Sets

Product &Product Setsvery similar



Reactant Sets & Registration

• Transfer from KRMS, or…

• SD Files or ID List import:

• Field mapping

• On-the-fly registration



Kelaroo solutions to promoteChemAxon technology…

What would you company be interested in?• KRMS• Catalog Item Concordance Database• KALEA using JChem & Reactor• Other…?



Acknowledgements

Kelaroo Team

GNF

ChemAxon

Questions / [email protected]


19 May 2005Copyright © 2005 – Kelaroo, Inc. Kelaroo Applications & ChemAxon Components: Reagent...

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