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    • Chemical property predictions in ChemBioDraw and ChemBioFinder

    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 9 min
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  • This video demonstrates the use of ChemBioDraw's chemical property predictions, and the analogous use in ChemBioFinder's "Property Populator", where properties can be loaded into every substance in your chemical structure file.

    You can insert estimations of chemical properties into your ChemBioDraw drawings, into ChemDraw/Excel, and into your ChemBioFinder chemical databases. This video focuses on the CLogP property (partition coefficient) but all three programs also predict values for the following properties:

    • Boiling Point / Melting Point
    • Critical Temperature / Pressure / Volume
    • Gibbs Energy (thermodynamic free energy)
    • MR and CMR (Molar Refractivity)
    • Henry's Law (gas partial pressure)
    • tPSA (polar surface area)
    • and many more!

    This video demonstrates how to estimate cLogP and LogP for a pre-existing chemical database in ChemBioFinder. Analogous methods would apply to predicting properties to a chemical spreadsheet in ChemDraw/Excel. Both programs allow sorting and searching by predicted property values.

    This video also demonstrates where to find details of the property prediction methodology in ChemBioDraw's "Chemical Properties Window," in ChemBioDraw's online help. We also demonstrate the "Chemical Properties Window" Report, which cites the original papers for each prediction method; and individually lists several estimation methods for each property. Finally, we also demonstrate on the same Report window how ChemBioDraw collects empirical data for properties such as pKa, Vapor Pressure, Water Solubility, and Entropy.

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      • BioByte manual: for CLogP and CMR calculation methods

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