Differences

This shows you the differences between two versions of the page.

--- usecase1cd [2013/10/09 08:35] – created rkiss
+++ usecase1cd [2013/10/10 16:08] – flack
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 Molecular docking simulations predict the binding orientation and affinity of a ligand to a target.
-. Go to **[[http://mcule.com/apps/1-click-docking|LEAD OPTIMIZATION / 1-CLICK DOCKING]]**
+. Go to **[[https://mcule.com/apps/1-click-docking/|LEAD OPTIMIZATION / 1-CLICK DOCKING]]**
 . Specify your existing hit/lead (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey)
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 . To get an idea where the compound can be further adjusted, take a closer look at the binding mode (**"VISUALIZE POSE"**). Turn on the **"proteinsurface"** feature to see where is additional space for optimization. Red colored surface parts indicate polar regions.
-. Continue testing new ideas and improve the docking scores. You can also run other Lead Optimization tools, such as **[[http://mcule.com/apps/property-calculator|Property Calculator]]** and **[[http://mcule.com/apps/toxicity-checker|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.
+. Continue testing new ideas and improve the docking scores. You can also run other Lead Optimization tools, such as **[[https://mcule.com/apps/property-calculator/|Property Calculator]]** and **[[https://mcule.com/apps/toxicity-checker/|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.
 . You can check your previous 1-Click Docking results and queries **[[http://mcule.com/apps/1-click-docking/history|HERE]]**. If you run out of storage, check the **[[http://mcule.com/pricing|Price Plans]]** to upgrade.