There are two ways to create a predictive analytics result set with predicted ligand/target interactions (pActivity values):
- Using CAS BioFinder ligand results
- Using an uploaded SDFile
Create a Predictive Result Set Using CAS BioFinder Ligand Results
On a ligand results, scaffold details, or ligand details page, click the Predictive Analytics button.
Note: On the ligand results and scaffold details pages, you must select the results (up to 100) you would like to include.
In the Predictive Analytics window:
- If you have a pre-existing predictive results set, you will see the option to Add to Existing Set.
- Name Your Set: You may edit the autogenerated set name.
- Select a Color: Choose a color to aid in organizing result sets.
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Select Panel: You may select a panel that runs predictive analytics against only those protein targets known to be potentially implicated in specific diseases or therapeutic areas. Note: For more information on the specific targets included in a panel, view the Targets column on Panels.
Panel Name Description CAS Full Pharmacology The full panel of protein target models available through CAS to highlight potential safety concerns and treatment options. CAS Broad Safety Screen A diverse panel of protein targets to widely test the safety of your drug candidate. CAS Medium Safety Screen Panel of protein targets likely to be implicated to adverse drug reactions (ADRs) based on known structure activity relationships (SARs). CAS Narrow Safety Screen Panel of protein targets established as being involved in adverse drug reactions (ADRs). These targets are essential for early safety screening of drugs. CAS Alzheimer’s Disease Screen Targets potentially implicated in Alzheimer's Disease. CAS Breast Cancer Screen Targets potentially implicated in breast cancer and neoplasms. CAS Colon Cancer Screen Targets potentially implicated in colon cancer and neoplasms. CAS Depressive Disorder Screen Targets potentially implicated in depressive disorder and major depressive disorder. CAS Diabetes Screen Targets potentially implicated in diabetes. CAS Inflammation Screen Targets potentially implicated in inflammation. CAS Liver Cancer Screen Targets potentially implicated in liver cancer and neoplasms. CAS Lung Cancer Screen Targets potentially implicated in lung cancer and neoplasms. CAS Parkinson’s Disease Targets potentially implicated in Parkinson's disease.
Click the Create button to proceed.
In the Run analysis now? window, click the Yes, run now button.
The predictive result set will begin generating. To view its status, click the clock icon in the header bar, and then click the Predictive Analytics tab.
You will see the result set with name and color you selected in "Calculating" status. You may click the name to view result page in while calculating.
When the status is Complete, click the name to view the full predictive result set.
Create a Predictive Result Set Using an Uploaded SDFile
On the Home page, click Predictive Analytics.
Click the Create New Set button on the Predictive Analytics page.
In the Create Predictive Analytics Set window:
- Name Your Set: You may edit the autogenerated set name.
- Select a Color: Choose a color to aid in organizing result sets.
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Select Panel: You may select a panel that runs predictive analytics against only those target models in the particular panel. Note: For more information on the specific targets included in a panel, view the Targets column on Panels.
Panel Name Description CAS Full Pharmacology The full panel of protein target models available through CAS to highlight potential safety concerns and treatment options. CAS Broad Safety Screen A diverse panel of protein targets to widely test the safety of your drug candidate. CAS Medium Safety Screen Panel of protein targets likely to be implicated to adverse drug reactions (ADRs) based on known structure activity relationships (SARs). CAS Narrow Safety Screen Panel of protein targets established as being involved in adverse drug reactions (ADRs). These targets are essential for early safety screening of drugs. CAS Alzheimer’s Disease Screen Targets potentially implicated in Alzheimer's Disease. CAS Breast Cancer Screen Targets potentially implicated in breast cancer and neoplasms. CAS Colon Cancer Screen Targets potentially implicated in colon cancer and neoplasms. CAS Depressive Disorder Screen Targets potentially implicated in depressive disorder and major depressive disorder. CAS Diabetes Screen Targets potentially implicated in diabetes. CAS Inflammation Screen Targets potentially implicated in inflammation. CAS Liver Cancer Screen Targets potentially implicated in liver cancer and neoplasms. CAS Lung Cancer Screen Targets potentially implicated in lung cancer and neoplasms. CAS Parkinson’s Disease Targets potentially implicated in Parkinson's disease.
- Upload a predefined set: Select a local .sdf file. Note: There is a 100 substance/ligand limit for uploaded SDFiles.
Click the Create button to proceed.
In the Run analysis now? window, click the Yes, run now button.
The predictive result set will begin generating. To view its status, click the clock icon in the header bar, and then click the Predictive Analytics tab.
You will see the result set with name and color you selected in "Calculating" status. You may click the name to view result page in while calculating.
When the status is Complete, click the name to view the full predictive result set.
For a video walkthrough, see How to predict ligand-target interactions in CAS BioFinder.