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07.1 ChemDraw3D Energy Minimisation of Compounds

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Chris Swain edited this page Apr 27, 2021 · 1 revision

7.1 ChemDraw3D Energy Minimisation of Compounds

Other than DataWarrior, ChemDraw3D, which is one of the essential software in the ChemDraw package, also has the functionality to perform energy minimisation of your compounds before docking.

Here is the link to download the whole ChemDraw package (now available as “Chem Bio Office Ultra” in “UCL Software Database”: https://swdb.ucl.ac.uk/

http://informatics.perkinelmer.com/sitesubscription/

1. Open ChemDraw3D interface and input your compounds

2. Check out the “Calculations” section for “MMFF94 forcefield Minimisation” which is especially suitable for small molecules preparation.

3. You can just follow everything default to process the minimisation. Or, if you have any personal preferences, you can change variables as you like.

4. Finally, you will get your energy-minimised structure.

5. Check out the “File” section and save as “SDF” format or any other format as you like.

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