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faq [2022/06/29 06:44] – [Where can I access my previous search results?] flackfaq [2024/04/09 08:33] (current) rkiss
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 ====== Frequently asked questions (FAQ) ====== ====== Frequently asked questions (FAQ) ======
 +
 +====I get an error message "invalid file" when I upload a docking target file. What can I do?====
 +
 +Please check if you have uploaded a valid PDB file. If so please try to remove any excess lines NOT starting with "ATOM" or "TER" or "END" expressions. On Linux bash this command will do the trick:
 +<code>
 +cat input.pdb | grep -E "^ATOM|^TER|^END" > fixed.pdb
 +</code>
 +
  
 ====How can I get access to a Linux system if my operating system is Windows?==== ====How can I get access to a Linux system if my operating system is Windows?====
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 Under the “find chemicals” tab you can run simple searches ([[exactsearch|Exact]], [[similaritysearch|Similarity]] and [[substructuresearch|Substructure]]) only. These are useful for users looking for specific compounds or just want to run some basic searches very frequently. Under the “find chemicals” tab you can run simple searches ([[exactsearch|Exact]], [[similaritysearch|Similarity]] and [[substructuresearch|Substructure]]) only. These are useful for users looking for specific compounds or just want to run some basic searches very frequently.
-Under the “workflow builder” tab more complex, multistep virtual screens can be built and run. Available tools under the workflow builder tab include [[dockingvina|Docking (Vina)]], [[diversitysel|Diversity selection]], [[smartsquery|SMARTS query filter]], [[ftrees|FTrees Visual Similarites]], etc.+Under the “workflow builder” tab more complex, multistep virtual screens can be built and run. Available tools under the workflow builder tab include [[dockingvina|Docking (Vina)]], [[diversitysel|Diversity selection]], [[smartsquery|SMARTS query filter]], etc.
  
 ====Who can see my search/screen queries and results? Can anyone get access to my data generated on mcule?==== ====Who can see my search/screen queries and results? Can anyone get access to my data generated on mcule?====
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 ====How can I get access to extra searching/screening tools? How can I subscribe to a certain package?==== ====How can I get access to extra searching/screening tools? How can I subscribe to a certain package?====
  
-Extra tools, like FTrees Visual Similarites or ChemAxon Properties are provided on a subscription basis. To get access to these tools, go to our [[https://mcule.com/pricing/|Pricing page]]. Subscriptions can be purchased by just a few clicks. To learn more about our [[subscriptionpackages|subscription packages]]. +Extra tools, like ChemAxon Properties are provided on a subscription basis. To get access to these tools, go to our [[https://mcule.com/pricing/|Pricing page]]. Subscriptions can be purchased by just a few clicks. To learn more about our [[subscriptionpackages|subscription packages]]. 
   
 ====I’m working at XY University. Can I get a discount for the subscription packages?==== ====I’m working at XY University. Can I get a discount for the subscription packages?====
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 ====I need to find novel inhibitors of a protein. How should I start?==== ====I need to find novel inhibitors of a protein. How should I start?====
  
-There are several ways of doing this. Here is one general example. Go to “workflow builder”, set a “Property filter” (RO5 max 1). If there is a reference ligand available that is a known inhibitor of your protein, you can use it as a query molecule for “FTrees Visual Similarities” or “Similarity search”. If there is an available crystal structure for your protein, you can check if it can be selected from the ~10,000 prepared target structures in the Docking (Vina) workflow step. To make sure you don’t exceed your limits, use the “Sampler filter” or “Diversity selection” to reduce the number of molecules to the required number. Click on “Screen” to run your screening workflow. The results will be displayed as they are generated. To export the results click on “Export”, to order the best hits, click on “Quote”. If you need help, contact us (support@mcule.com).+There are several ways of doing this. Here is one general example. Go to “workflow builder”, set a “Property filter” (RO5 max 1). If there is a reference ligand available that is a known inhibitor of your protein, you can use it as a query molecule for “Similarity search”. If there is an available crystal structure for your protein, you can check if it can be selected from the ~10,000 prepared target structures in the Docking (Vina) workflow step. To make sure you don’t exceed your limits, use the “Sampler filter” or “Diversity selection” to reduce the number of molecules to the required number. Click on “Screen” to run your screening workflow. The results will be displayed as they are generated. To export the results click on “Export”, to order the best hits, click on “Quote”. If you need help, contact us (support@mcule.com).
  
 ====I want to check if a compound is purchasable, what should I do?==== ====I want to check if a compound is purchasable, what should I do?====
faq.1656485074.txt.gz · Last modified: 2022/06/29 06:44 by flack