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    • Creating a Combinatorial Library in ChemDraw and ChemFinder

    • Combining functionality from ChemDraw and ChemFinder can create combinatorial libraries ...
    • Author: Jesse Gordon , Company: PerkinElmer Informatics
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  • Combining functionality from ChemDraw and ChemFinder can create combinatorial libraries with preliminary property predictions for each substance. In this article, we will demonstrate the following steps:

    1. Expand a generic structure in ChemDraw
    2. Export the expanded structure list to an SDFile
    3. Import the SDFile in ChemFinder as a chemical database
    4. Predict properties and assign names for each of the structures, using ChemFinder
    5. Create a larger generic structure (with more combinations)
    6. Import the larger SDFile into ChemDraw/Excel
    7. Predict properties and assign names for each of the structures, using ChemDraw/Excel

    We will use ChemDraw/Excel in Microsoft Excel 2003, in a Windows XP environment; the same functions work in Microsoft Excel 2007 and the Windows-7 environment. We will use ChemBioDraw Ultra version 12 and ChemBioFinder Ultra version 12 as the primary tools in this article. The “Expand Generic Structure” function is also available in ChemDraw Pro, .....

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