4 august 2009copyright © 2009 – kelaroo, inc. kelaroo & chemaxon robert d. feinstein, phd...
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4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Kelaroo & ChemAxon
Robert D. Feinstein, PhDVice President & CSO, Kelaroo, Inc.
www.kelaroo.com [email protected]
• Kelaroo provides applications and professional services to the biotechnology and pharmaceutical industry.
• Our web-based .NET applications utilize Oracle databases and web service integration for scalable, low maintenance workflow solutions.
• Although our applications are “vendor neutral” and compatible with all the major cheminformatics vendors, we active promote and encourage the utilization of ChemAxon technology.
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Presentation Outline
1. Kelaroo Overview
2. ChemAxon technology Kelaroo applications
3. KRMS (Reagent Management System)
4. KCRS (Compound Registration System)
5. Custom Application Development
4 August 2009 Copyright © 2009 – 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 40 clients, in Southern California and beyond, from biotechnology startups to Fortune 500 corporations.
• Expertise in cheminformatics and bioinformatics applications and vendors, including: ChemAxon, Microsoft, Oracle, MDL/Symyx, Accelrys, SciTegic, Daylight, …
Kelaroo
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Kelaroo = Low Maintenance Solutions• Scalable & reliable technologies
(Oracle, IIS, SOA, etc.)
• Highly configurable applications
• Training, User Guides &
Quick Reference Charts
• Administrative capabilities:
– User auditing & licensing
– Message and error logging
– Remote access & administration
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Kelaroo = Vendor-Neutral Solutions
KRMS Reagent ManagementSystem
KALEA Library EnumerationApplication
KCRS Compound RegistrationSystem
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Presentation Outline
1. Kelaroo Overview
2. ChemAxon technology Kelaroo applications
3. KRMS (Reagent Management System)
4. KCRS (Compound Registration System)
5. Custom Application Development
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Reagent Mining
2002: Our first use of ChemAxon technology
Project objectives:• Facilitate reagent data entry and mining.• Implement functionality like
MDL’s Reagent Selector.• Provide foundation for chemists electronic
notebooks and virtual product enumeration.
Implementation:• Oracle + Daylight data cartridge (SMILES)• MarvinSketch & ChemDraw (chemical editors)
• Java / JSP web application using WebLogic application server
Note: We have since standardized on .NET
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Chemical Editors (Marvin)Kelaroo 2004 - present
• Why would anyone use anything other than Marvin? Regardless…
• Kelaroo applications support all major chemical editors.
• Users are presented with a list of editors. A user’s preferred editor is remembered.
• Marvin capably handles:– Structure & substructure entry– Functional group queries– Reaction entry– IUPAC & SMILES conversions– More stuff we don’t use often
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Presentation Outline
1. Kelaroo Overview
2. ChemAxon technology Kelaroo applications
3. KRMS (Reagent Management System)
4. KCRS (Compound Registration System)
5. Custom Application Development
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
KRMS (Reagent Management)Functional capabilities:• In-house container inventory data management:
– Searching: (sub)structure, CAS#, MFCD#, barcode, etc.– Container registration, bar-coding, scanning, history &
tracking– Reagent list generation & list logic
• Container request generation & processing• Integrated view of purchasable reagents (catalog items)• Order submission & purchasing system integration• Automated order submission & tracking • EH&S capabilities
Implementation:• Web-based application + services• Integrated with content sources • Designed for use with a variety
of cartridges and molecule editors:– ChemAxon / Accelrys / MDL / Daylight / other cartridges– Marvin, ISIS/Draw, MDL/Draw, ChemDraw, JME
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
KRMS Search Catalog Items
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
KRMS Search Catalog Items
Catalog item specific punch-outs provide easy access to vendor pages
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Presentation Outline
1. Kelaroo Overview
2. ChemAxon technology Kelaroo applications
3. KRMS (Reagent Management System)
4. KCRS (Compound Registration System)
5. Custom Application Development
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Kelaroo Compound Registration System
• For the registration of peptide, protein and small molecule structures, lots and aliquots.
• Provides traditional small molecule structure and lot registration functionality.
• Integrates sequence registration functionality for proteins, peptides and peptidomimetic biologics:
– Natural amino acids
– D- amino acids
– N-terminal capping groups
– Non-natural amino acids
– C-terminal capping groups
– Linkages and cyclizations
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
• Example: Ac – Ala – Asp – Ala - NH2
C=O
H-N
Adamantane – Ala - D-Lys – Ala – OMe
Kelaroo Compound Registration System
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Kelaroo Compound Registration System
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Presentation Outline
1. Kelaroo Overview
2. ChemAxon technology Kelaroo applications
3. KRMS (Reagent Management System)
4. KCRS (Compound Registration System)
5. Custom Application Development
4 August 2009 Copyright © 2009 – Kelaroo, Inc.
Custom Application Development
If you can describe it, we can spec it out and deliver it quickly and inexpensively!