Structure Search Results Showing Highlighted Matches
Create Predictive Result Set
After selecting the desired result checkboxes (up to 100), click the Predictive Analytics button 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.
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.
Filter Results
Select filters to focus the result set. The result set changes dynamically as filters are applied or cleared.
Rule of 5 Filter Preset
When switched ON, the Rule of 5 Filter Preset sets 8 different Druglikeness and ADME filters to predetermined values based on Lipinski's rule of 5:
"...a rule of thumb to evaluate druglikeness or determine if a chemical compound with a certain pharmacological or biological activity has chemical properties and physical properties that would likely make it an orally active drug in humans."
| Druglikeness Preset | Minimum | Maximum |
| Hydrogen Bond Acceptors | — | 10 |
| Hydrogen Bond Donors | — | 5 |
| Freely Rotatable Bonds | — | 10 |
| Molecular Weight (g/mol) | — | 500 |
| Molar Refractivity (m3/mol) | 40 | 130 |
| Number of Atoms | 20 | 70 |
| ADME Preset | Minimum | Maximum |
| Partition Coefficient (logP) | — | 5 |
| Polar Surface Area (PSA) (Å2) | — | 140 |
Notes:
- Switching the preset OFF resets the Druglikeness and ADME filters.
- While the preset is ON, any adjustments made to the Druglikeness and ADME filters switches off the preset, but does not reset the values.
View Ligand Detail
Click a result's CAS Registry Number to view its detail page.
View Pharmacology
Click the Pharmacology tab to view pharmacological data for the result set.
View Related Data
Click a ligand result'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:
-
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.