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usecasepropcalc

Property calculator

ADMET properties heavily depend on physicochemical properties. For example, high logP (> 5) and molecular weight (> 500 g/mol) are typically associated with unsuitable ADMET profile. Property calculator creates a physicochemical property profile for your compound in seconds. You can reject compounds with unsuitable logP, insufficient number of H-bond acceptors/donors, too many rotatable bonds, etc.

1. Go to LEAD OPTIMIZATION / PROPERTY CALCULATOR

2. Specify your existing hit/lead (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey)

3. Click on “CALCULATE”

4. Check the calculated properties of your original hit/lead. Depending on your Price Plan, you might see Basic as well as Advanced properties. Notice if there are properties in unsuitable/unacceptable ranges (e.g. too high logP).

5. Go back and draw a slightly modified version of your hit/lead

6. Click on “CALCULATE”

7. After the calculation finishes you can check the individual properties and see if problematic properties got improved due to your modification in the hit/lead structure

8. You can use the other Lead Optimization tools, such as 1-Click Docking and Toxicity Checker to make sure other properties of the ligand are not impaired. In fact, try to improve multiple things simultaneously by checking all properties of the same idea.

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usecasepropcalc.txt · Last modified: 2013/10/10 18:11 by flack