usecase1cd
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usecase1cd [2013/10/09 08:35] – created rkiss | 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 **[[http:// | + | 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 | ||
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9. To get an idea where the compound can be further adjusted, take a closer look at the binding mode (**" | 9. To get an idea where the compound can be further adjusted, take a closer look at the binding mode (**" | ||
- | 10. Continue testing new ideas and improve the docking scores. You can also run other Lead Optimization tools, such as **[[http:// | + | 10. Continue testing new ideas and improve the docking scores. You can also run other Lead Optimization tools, such as **[[https:// |
11. You can check your previous 1-Click Docking results and queries **[[http:// | 11. You can check your previous 1-Click Docking results and queries **[[http:// |
usecase1cd.txt · Last modified: 2013/12/02 22:25 by sanmark