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  • Think Pink with ChemDraw

    by Nessa CarsonDrawing with FlairAfter much tweaking, I have a set of ChemDraw® settings, not unlike the sturdily-bonded Totally Synthetic stylesheet that went around the chemistry community a few years ...

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  • Videos and Demos

    • Lipinski Rule-of-5 calculator in ChemDraw/Excel

    • A ChemDraw tool to predict the "druglikeness" of any substance.
    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 
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  • This video demonstrates how to create and use a calculator in Excel for Lipinski's Rule of Five. The Lipinski rule uses five criteria to determine if a substance is druglike:

    1. Five or fewer H-bond donors
    2. Ten or fewer H-bond acceptors
    3. Molecular weight under 500 daltons
    4. LogP lower than 5
    5. Fewer than two violations of the above four rules
    We create a ChemDraw/Excel calculator which evalutes those criteria, and then reports "Yes" or "No" on whether Lipinski's Rule of Five judges a substance to be druglike or not. We then apply the Ghose modifications, in the same Excel calculator:
    1. Atom count between 20 and 70
    2. Molar Refractivity between 40 and 130
    3. Molecular weight between 160 and 480 daltons
    4. LogP in the range -0.4 to +5.6
    5. Fewer than two violations of the above four rules
    Our Ghose calculator is more accurate than the numerous versions available on the Internet because we correctly interpret the first rule as counting only heavy atoms, whereas other Ghose calculators incorrectly include hydrogen atoms as well! Finally, we apply the "Congreve Rule-of-Three" which modifies the Lipinski rules using numbers based on threes:
    1. Three or fewer H-bond donors
    2. Three or fewer H-bond acceptors
    3. Molecular weight under 300 daltons
    4. LogP lower than 3
    5. Fewer than two violations of the above four rules
    The "Materials" section below includes downloadable versions of the ChemDraw/Excel calculator for ChemDraw version 11 and ChemDraw version 12. The version 12 calculator uses the CLogP and CMR functions to replace the LogP and MR functions in the version 11 calculator.

    We demonstrate the three calculators on several common drug molecules. All three calculators judge that aspirin, for example, is druglike; but the three methods disagree on the druglikeness of Viagra, cholesterol, and sucrose. We then apply the three calculators to novel substances, to determine if a proposed novel substance passes the druglikeness tests. You can download the calculators and apply them to your novel molecules too!

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