User Tools

Site Tools


usecasetoxcheck

Differences

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

Link to this comparison view

usecasetoxcheck [2013/10/09 08:36] – created rkissusecasetoxcheck [2013/10/10 16:11] (current) flack
Line 3: Line 3:
 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)
Line 17: Line 17:
 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 · Last modified: 2013/10/10 16:11 by flack