1. JChem Node extension for KNIME Workbench
The 1st KNIME Workshops Konstanz, Germany - November 5-9, 2007
INFOCOM CORPORATION
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2. 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）　 ,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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3. Business Chem & Bio Informatics
Genome
Proteome
Data Mining
ADMET/PK
Pre-Clinical
Drug Design / ChemoInformatics
Clinical
Auto Net Finder
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4. JChem Node extension for KNIME Workbench
Converter IO
Manipulator
Visualizer
Planning...
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5. JChem Node extension for KNIME Workbench
Converter
Converts between molecule data type.
MolConverter
・Convert to MrvCell Type
MrvToMol2Converter
・MrvCell to “Mol2”
MrvToPdbConverter
・MrvCell to “PDB”
MrvToSdfConverter
・MrvCell to “SDF”
MrvToSmilesConverter
・MrvCell to “SMILES”
MrvToStringsConverter
・MrvCell to “Strings”
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6. JChem Node extension for KNIME Workbench
MolSketch
・Chemical structures editor tool.
MolExporter
・ Exports molecules to various formats.
MolImporter
・Imports molecules from various formats.
PdbImporter
・Imports molecules from PDB
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7. JChem Node extension for KNIME Workbench
Manipulator
Calculator Plugins
・Calculates properties (Next page)
・Calculates properties
ChemicalTerms
Fragmenter
・Decomposition to fragment
・Computes the maximum common substructure
　of a set of compounds
LibraryMCS
MolSearch
・Atom-by-atom structure search
RGroupDecomposition
・Decomposition to R-groups
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Standardizer
・Standardizer is a structure canonicalization tool
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8. JChem Node extension for KNIME Workbench
Manipulator
Calculator Plugins
Partitioning
LogP
LogD
Protonation
IsoelectricPoint
MajorMicrospecies
ElemantalAnalysis
pKa
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IUPAC Name
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9. JChem Node extension for KNIME Workbench
Visualizer
MarvinView
・Chemical structures visualization tool.
MarvinTable
・Display two-dimensional tables of cells.
MarvinSpace
・ 3D molecule visualization tool.
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10. Formal Release
Coming soon!
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11. 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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12. JChem Node extension for KNIME Workbench
Demonstration
Confidential