usecase1cd
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| usecase1cd [2013/10/10 16:08] – flack | usecase1cd [2013/12/02 22:15] – more detailed introducted sanmark | ||
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| ====== Optimize binding affinity and selectivity with 1-Click Docking ====== | ====== Optimize binding affinity and selectivity with 1-Click Docking ====== | ||
| - | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. | + | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. With [[1clickdocking|1-Click Docking]] you can run sequential docking simulations online, and optimize the binding affinity of your ligand. A step-by-step description is provided here for this use case. If you would like to get more information about the [[1clickdocking|1-Click Docking]] application, |
| 1. Go to **[[https:// | 1. Go to **[[https:// | ||
| - | 2. Specify your existing hit/lead (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) | + | 2. Specify your existing hit/lead (either by drawing or by providing a chemical identifier such as mcule ID, SMILES or InChI) |
| 3. Select or upload a target | 3. Select or upload a target | ||
usecase1cd.txt · Last modified: 2013/12/02 22:25 by sanmark