Create Predictive Result Set
Click the Predictive Analytics button to generate a result set with predicted ligand/target interactions (pActivity values).
In the Predictive Analytics window, you may edit the autogenerated set name and select a color to aid in organizing result sets. Under Panel, you may select an option other than the default.
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.
View in CAS SciFinder
Click the book icon to view reference results that have indexed the CAS Registry Number (appears in the results' Substances section).
Click the flask icon to view reaction results for the CAS Registry Number.
Click the Retrosynthesize button to open the Retrosynthesis Plan Options page.
View Knowledge Graph
Clicking the Knowledge Graph button displays a popup window where you can select a parameter, operator (less than/greater than, and enter a value for the data visualization.
Clicking the Search button display the Life Sciences Knowledge Graph results page in a new tab.
View Ligand Properties
Click the following tabs to view available ligand properties:
Pharmacology
The Pharmacology tab has the same pharmacological information displayed for ligands in CAS BioFinder, with the addition of filters for certain columns in the ligand data table.
In the example below, the table is being ordered first by descending pValue and then ascending Parameter.
Clicking a column heading's up/down arrows will add an ascending sort order that is applied last.
Clicking the sort arrow changes it to descending order; clicking it once more removes it.
Click the funnel icon for a column, select one or more filter options, and then click the Apply button. Only the selected options display in the column.
To clear a column filter, click the filled-in funnel icon, and then click Clear.
ADME
The ADME tab displays the following values plus listing supporting parameters:
- Partition Coefficient (logP)
- Solubility (logS)
- Blood-Brain Barrier Permeability (logBB)
- Permeability Glycoprotein (Pgp)
- Polar Surface Area (PSA) (Ų)
- Plasma Protein Binding (PPB)
Clicking a View link in the Assay column displays assay data, including associated diseases in a popup window.
Click a link in the Source column to view the detail page for the source reference in CAS SciFinder.
Toxicology
The Toxicology tab displays toxicity-related parameter data.
Chemical Space
The Chemical Space tab displays a scatterplot with the detail ligand represented by a black dot; similar ligands are shown as orange dots (uncheck the Similar Ligands box to remove).
You may change the values of each axis by selecting one from a dropdown menu.
Clicking a dot displays a popup with the ligand's plot values; clicking the CAS Registry Number opens additional information in popup window.
Metabolites
Metabolites for the ligand display along with a confidence score that may be viewed by hovering your cursor over an oval.
Clicking a structure image shows the metabolic transformation with the added or removed functional groups highlighted.
Similar Ligands
Similar ligands display with a confidence score. Clicking a CAS Registry Number opens the ligand's detail page in a new tab; clicking a structure image displays ligand information in a popup window.
View Related Data
Click a ligand detail's structure image to open the ligand window, where you can open the structure in CAS Draw, view the ligand detail, and view related data in CAS SciFinder.
Open Structure in CAS Draw
Click the Edit Structure button to open the structure in CAS Draw, where you edit the structure and start a new ligands or scaffolds search.
View in CAS SciFinder
Clicking the following options will open the relevant data from CAS SciFinder in a new tab:
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Get Reactions: Reaction results for the CAS Registry Number.
- Synthesize: Reaction results for the query "synthesis of [CAS Registry Number]"
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Get Retrosynthesis: Opens the Retrosynthesis Plan Options page.
- Get References: Reference results that have indexed the CAS Registry Number (appears in the results' Substances section).
- Get Suppliers: Supplier results for vendors offering the CAS Registry Number substance.
View Ligand Detail
Click the CAS Registry Number or Get Ligand Details to view the ligand detail page.
View Scaffold and SciFinder Data
View Associated Scaffold
Selecting View Associated Scaffold displays the scaffold details page for the ligand in a new tab. Note: This option is inactive if the ligand does not have a scaffold.
View in CAS SciFinder
Selecting View in CAS SciFinder displays the CAS Registry Number's SciFinder substance detail page in a new tab.