Transcript - ChemAxon
JChem Node extension for KNIME Workbench The 1st KNIME Workshops Konstanz, Germany - November 5-9, 2007 Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. • 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. Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. Business Chem & Bio Informatics Genome Drug Design / ChemoInformatics Proteome ADMET/PK Pre-Clinical Clinical Data Mining Auto Net Finder Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. JChem Node extension for KNIME Workbench Powered by Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. 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 Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. JChem Node extension for KNIME Workbench ・Chemical structures editor tool. ・ Exports molecules to various formats. ・Imports molecules from various formats. ・Imports molecules from PDB Powered by Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. JChem Node extension for KNIME Workbench ・Calculates properties (Next page) ・Calculates properties ・Decomposition to fragment ・Computes the maximum common substructure of a set of compounds ・Atom-by-atom structure search ・Decomposition to R-groups Powered by Shunichi OZAWA ・Standardizer is a structure canonicalization tool Confidential © 2007 INFOCOM CORPORATION All right reserved. JChem Node extension for KNIME Workbench Powered by Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. JChem Node extension for KNIME Workbench ・Chemical structures visualization tool. ・Display two-dimensional tables of cells. ・ 3D molecule visualization tool. Powered by Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. Formal Release Coming soon! Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. 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 Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved. JChem Node extension for KNIME Workbench Demonstration Shunichi OZAWA Confidential © 2007 INFOCOM CORPORATION All right reserved.