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usecase1cd [2013/10/10 18:08]
flack
usecase1cd [2013/12/02 23:15]
sanmark more detailed introducted
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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,​ [[1clickdocking|please click here]].
  
 1. Go to **[[https://​mcule.com/​apps/​1-click-docking/​|LEAD OPTIMIZATION / 1-CLICK DOCKING]]** 1. Go to **[[https://​mcule.com/​apps/​1-click-docking/​|LEAD OPTIMIZATION / 1-CLICK DOCKING]]**
  
-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 ยท Last modified: 2013/12/02 23:25 by sanmark