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© 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential JChem Node extension for KNIME Workbench The 1st KNIME Workshops Konstanz, Germany.

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Presentation on theme: "© 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential JChem Node extension for KNIME Workbench The 1st KNIME Workshops Konstanz, Germany."— Presentation transcript:

1 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential JChem Node extension for KNIME Workbench The 1st KNIME Workshops Konstanz, Germany - November 5-9, 2007

2 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA 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.

3 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential Auto Net Finder Genome Proteome Data Mining ADMET/PK Pre-Clinical Drug Design / ChemoInformatics Clinical Business Chem & Bio Informatics

4 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential JChem Node extension for KNIME Workbench Powered by

5 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential 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 Powered by

6 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential JChem Node extension for KNIME Workbench Imports molecules from various formats. Exports molecules to various formats. Chemical structures editor tool. Imports molecules from PDB Powered by

7 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential 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 Powered by Calculates properties (Next page) Calculates properties

8 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential JChem Node extension for KNIME Workbench Powered by

9 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential JChem Node extension for KNIME Workbench Chemical structures visualization tool. Display two-dimensional tables of cells. 3D molecule visualization tool. Powered by

10 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential Formal Release Coming soon!

11 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA 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 Infocoms statistics tool

12 © 2007 INFOCOM CORPORATION All right reserved. Shunichi OZAWA Confidential JChem Node extension for KNIME Workbench Demonstration


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