faq
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| faq [2022/06/29 14:56] – flack | faq [2024/04/09 08:33] (current) – rkiss | ||
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| Under the “find chemicals” tab you can run simple searches ([[exactsearch|Exact]], | Under the “find chemicals” tab you can run simple searches ([[exactsearch|Exact]], | ||
| - | 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]], | + | 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]], |
| ====Who can see my search/ | ====Who can see my search/ | ||
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| ====How can I get access to extra searching/ | ====How can I get access to extra searching/ | ||
| - | 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:// | + | Extra tools, like ChemAxon Properties are provided on a subscription basis. To get access to these tools, go to our [[https:// |
| ====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”, | + | 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”, |
| ====I want to check if a compound is purchasable, | ====I want to check if a compound is purchasable, | ||
faq.txt · Last modified: 2024/04/09 08:33 by rkiss