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CombiUgi Info Flow
 

CombiUgi Info Flow

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An outline of information processing using free services for the CombiUgi drug development project on UsefulChem.

An outline of information processing using free services for the CombiUgi drug development project on UsefulChem.

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    CombiUgi Info Flow CombiUgi Info Flow Presentation Transcript

    • Information Workflow in CombiUgi Project Jean-Claude Bradley Drexel University Oct 2, 2007
    • Generating virtual libraries of Ugi products Up to 2 million SMILES
    • Rename txt file to xls (65K limit)
    • Submit SMILES lists to QSAR web services
    • Prioritize Compounds to Make
    • Other QSAR Services
    • Leverage ChemSpider Database
    • Use InChIKey Web Services
    • Property Prediction on ChemSpider
    • Real Time Optimization on ChemSpider
    • Substructure Searching on ChemSpider
    •