19 may 2005copyright © 2005 – kelaroo, inc. kelaroo applications & chemaxon components:...
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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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19 May 2005 Copyright © 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…
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
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
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
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
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19 May 2005 Copyright © 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)
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Reagent Searching
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Containers & Locations
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Catalog Items
ContainerView
Catalog ItemView
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Reagent Sets & List Logic
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Requests
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Reagent Return & Inventory Reconciliation
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19 May 2005 Copyright © 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
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
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
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
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
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Enumerations
ReactantSets
+
SynthesisScheme
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Synthesis Schemes
Generic Reactionsused to initialize new
Reaction Steps
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Reactants & Reactant Sets
Product &Product Setsvery similar
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Reactant Sets & Registration
• Transfer from KRMS, or…
• SD Files or ID List import:
• Field mapping
• On-the-fly registration
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Kelaroo solutions to promoteChemAxon technology…
What would you company be interested in?• KRMS• Catalog Item Concordance Database• KALEA using JChem & Reactor• Other…?
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19 May 2005 Copyright © 2005 – Kelaroo, Inc.
Acknowledgements
Kelaroo Team
GNF
ChemAxon
Questions / [email protected]