© 2007 infocom corporation all right reserved. shunichi ozawa confidential jchem node extension for...

Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

The 1st KNIME WorkshopsKonstanz, Germany - November 5-9, 2007

Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

• IT Business company of Teijin Group

• Offering wide varieties of IT services and solutions– Head Office: Tokyo

– Capital: 1.59 billion yen

– IPO: JASDAQ

– No. of employees: 603 （ non-consolidated ）　 1,111 （ consolidated ） as of March 2007

• Chem & Bio Informatics Department• For life science market in Japan for more than 20 years.

Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

Auto Net Finder

GenomeProteome

Data MiningADMET/PK

Pre-ClinicalDrug Design / ChemoInformatics

Clinical

BusinessChem & Bio Informatics

Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

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Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

Converts between molecule data type.

・ Convert to MrvCell Type

・ MrvCell to “Mol2”

・ MrvCell to “PDB”

・ MrvCell to “SDF”

・ MrvCell to “SMILES”

・ MrvCell to “Strings”

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Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

・ Imports molecules from various formats.

・ Exports molecules to various formats.

・ Chemical structures editor tool.

・ Imports molecules from PDB

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Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

・ Atom-by-atom structure search

・ Standardizer is a structure canonicalization tool

・ Computes the maximum common substructure 　 of a set of compounds

・ Decomposition to fragment

・ Decomposition to R-groups

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・ Calculates properties (Next page)

・ Calculates properties

Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

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Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

・ Chemical structures visualization tool.

・ Display two-dimensional tables of cells.

・ 3D molecule visualization tool.

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Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

Formal Release

Coming soon!

Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

• Future Plan…– Enhance current extensions– Handling JChem Database

• Structure search to database.• + Instant JChem database

– Incorporate • other ChemAxon products

• Infocom’s statistics tool

Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA

JChem Node extension for KNIME Workbench

Demonstration