JChem Node extension for KNIME Workbench

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Presentation transcript:

JChem Node extension for KNIME Workbench The 1st KNIME Workshops Konstanz, Germany - November 5-9, 2007 INFOCOM CORPORATION Confidential

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

Business Chem & Bio Informatics Genome Proteome Data Mining ADMET/PK Pre-Clinical Drug Design / ChemoInformatics Clinical Auto Net Finder Confidential

JChem Node extension for KNIME Workbench Converter IO Manipulator Visualizer Planning... Powered by Confidential

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” Powered by Confidential

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 Powered by Confidential

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 Powered by Standardizer ・Standardizer is a structure canonicalization tool Confidential

JChem Node extension for KNIME Workbench Manipulator Calculator Plugins Partitioning LogP LogD Protonation IsoelectricPoint MajorMicrospecies ElemantalAnalysis pKa Powered by IUPAC Name Confidential

JChem Node extension for KNIME Workbench Visualizer MarvinView ・Chemical structures visualization tool. MarvinTable ・Display two-dimensional tables of cells. MarvinSpace ・ 3D molecule visualization tool. Powered by Confidential

Formal Release Coming soon! Confidential

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

JChem Node extension for KNIME Workbench Demonstration Confidential