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workflowvalid [2014/02/26 14:19]
rkiss
workflowvalid [2014/02/26 14:20]
rkiss
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 After that, you can run your workflow on a set of "​decoys"​. These are compounds either proved to NOT act on your target (inactives),​ or presumable inactive compounds. The chances that a randomly selected compound is inactive on a target is magnitudes larger than the chances that it will be active. Therefore randomly selected compounds might be also used as decoys. It is also suggested to select decoys with similar physicochemical properties as the reference ligands to make sure your workflow don't discriminates on the basis of a few basic physicochemical properties. After that, you can run your workflow on a set of "​decoys"​. These are compounds either proved to NOT act on your target (inactives),​ or presumable inactive compounds. The chances that a randomly selected compound is inactive on a target is magnitudes larger than the chances that it will be active. Therefore randomly selected compounds might be also used as decoys. It is also suggested to select decoys with similar physicochemical properties as the reference ligands to make sure your workflow don't discriminates on the basis of a few basic physicochemical properties.
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 After you ran your workflow on both the reference ligand and decoy collections you can go to **[[https://​mcule.com/​search/​screen/​workflow-validation/​|Hit identification / Workflow Validation]]** and select these two collections together with the "​Metric"​ (parameter that will be used for ranking/​scoring). The metric can be e.g. a similarity or a docking score that has been generated for your collection after you ran your workflow on it. You also have to specify how many reference ligands and decoys you had originally (this is required, because some entries might not make it to the output collection, and therefore the number of entries in the input and output collections might differ. For example, it is possible that a docking pose could not be generated for an input entry. After you ran your workflow on both the reference ligand and decoy collections you can go to **[[https://​mcule.com/​search/​screen/​workflow-validation/​|Hit identification / Workflow Validation]]** and select these two collections together with the "​Metric"​ (parameter that will be used for ranking/​scoring). The metric can be e.g. a similarity or a docking score that has been generated for your collection after you ran your workflow on it. You also have to specify how many reference ligands and decoys you had originally (this is required, because some entries might not make it to the output collection, and therefore the number of entries in the input and output collections might differ. For example, it is possible that a docking pose could not be generated for an input entry.
workflowvalid.txt ยท Last modified: 2014/02/26 23:00 by rkiss