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usecasetoxcheck [2013/10/09 10:36]
rkiss created
usecasetoxcheck [2013/10/10 18:11] (current)
flack
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 Certain structural elements of a molecule can be responsible for toxicity. In fact, some substructural motifs occur more frequently in toxic compounds than in non-toxic ones. It therefore makes sense to eliminate such structural motifs from hits/leads as early as possible. Toxicity Checker is based on more than 100 toxic and promiscuous scaffolds. It displays an alert, when such a motif is found, and it displays the incriminated part of the molecule. Certain structural elements of a molecule can be responsible for toxicity. In fact, some substructural motifs occur more frequently in toxic compounds than in non-toxic ones. It therefore makes sense to eliminate such structural motifs from hits/leads as early as possible. Toxicity Checker is based on more than 100 toxic and promiscuous scaffolds. It displays an alert, when such a motif is found, and it displays the incriminated part of the molecule.
  
-1. Go to **[[http://​mcule.com/​apps/​toxicity-checker|LEAD OPTIMIZATION / TOXICITY CHECKER]]**+1. Go to **[[https://​mcule.com/​apps/​toxicity-checker/|LEAD OPTIMIZATION / TOXICITY CHECKER]]**
  
 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, InChI or InChIKey)
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 7. Continue the modifications,​ until no alert is displayed 7. Continue the modifications,​ until no alert is displayed
  
-8. You can use the other Lead Optimization tools, such as **[[http://​mcule.com/​apps/​1-click-docking|1-Click Docking]]** and **[[http://​mcule.com/​apps/​property-calculator|Property Calculator]]** 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.+8. You can use the other Lead Optimization tools, such as **[[https://​mcule.com/​apps/​1-click-docking/|1-Click Docking]]** and **[[https://​mcule.com/​apps/​property-calculator/|Property Calculator]]** 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.
  
 **__[[usecases|Go back to use cases >>​]]__** **__[[usecases|Go back to use cases >>​]]__**
usecasetoxcheck.txt ยท Last modified: 2013/10/10 18:11 by flack