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usecasepropcalc [2013/10/09 10:36]
rkiss created
usecasepropcalc [2013/10/10 18:11] (current)
flack
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 ADMET properties heavily depend on physicochemical properties. For example, high logP (> 5) and molecular weight (> 500 g/mol) are typically associated with unsuitable ADMET profile. Property calculator creates a physicochemical property profile for your compound in seconds. You can reject compounds with unsuitable logP, insufficient number of H-bond acceptors/​donors,​ too many rotatable bonds, etc. ADMET properties heavily depend on physicochemical properties. For example, high logP (> 5) and molecular weight (> 500 g/mol) are typically associated with unsuitable ADMET profile. Property calculator creates a physicochemical property profile for your compound in seconds. You can reject compounds with unsuitable logP, insufficient number of H-bond acceptors/​donors,​ too many rotatable bonds, etc.
  
-1. Go to **[[http://​mcule.com/​apps/​property-calculator|LEAD OPTIMIZATION / PROPERTY CALCULATOR]]**+1. Go to **[[https://​mcule.com/​apps/​property-calculator/|LEAD OPTIMIZATION / PROPERTY CALCULATOR]]**
  
 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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 3. Click on **"​CALCULATE"​** 3. Click on **"​CALCULATE"​**
  
-4. Check the calculated properties of your original hit/lead. Depending on your **[[http://​mcule.com/​pricing|Price Plan]]**, you might see **Basic** as well as **Advanced** properties. Notice if there are properties in unsuitable/​unacceptable ranges (e.g. too high logP).+4. Check the calculated properties of your original hit/lead. Depending on your **[[https://​mcule.com/​pricing/|Price Plan]]**, you might see **Basic** as well as **Advanced** properties. Notice if there are properties in unsuitable/​unacceptable ranges (e.g. too high logP).
  
 5. Go back and draw a slightly modified version of your hit/lead 5. Go back and draw a slightly modified version of your hit/lead
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 7. After the calculation finishes you can check the individual properties and see if problematic properties got improved due to your modification in the hit/lead structure 7. After the calculation finishes you can check the individual properties and see if problematic properties got improved due to your modification in the hit/lead structure
  
-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/​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.+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/​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.
  
 **__[[usecases|Go back to use cases >>​]]__** **__[[usecases|Go back to use cases >>​]]__**
  
usecasepropcalc.txt ยท Last modified: 2013/10/10 18:11 by flack