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Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA
JChem Node extension for KNIME Workbench
The 1st KNIME WorkshopsKonstanz, Germany - November 5-9, 2007
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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.
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Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA
Auto Net Finder
GenomeProteome
Data MiningADMET/PK
Pre-ClinicalDrug Design / ChemoInformatics
Clinical
BusinessChem & Bio Informatics
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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
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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!
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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
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Confidential © 2007 INFOCOM CORPORATION All right reserved.Shunichi OZAWA
JChem Node extension for KNIME Workbench
Demonstration