Create custom Molecule Optimization Scores in a Visualization session in real time. Start by launching a data set into Visualization with all the desired parameters. A new icon in the Visualization tool bar opens the calculation popup. Select multiple parameters, set interval values, and weights to calculate an arithmetic or geometric total score.
CDD Vault Visualization provides a “Molecule Optimization” feature for Molecules loaded into Visualization. Whether you're sending data from your private, secure CDD Vault or importing a data file into the Visualization tool, you are now able to generate Molecule Optimization Scores using CDD Vault's cutting-edge Visualization tool.
In a Visualization session, users can create custom molecule optimization scores in real time. Start by launching a data set into Visualization with all the desired parameters. A new icon in the Visualization tool bar opens the calculation popup. Select multiple parameters, set interval values, and weights to calculate an arithmetic or geometric total score.
Once your data is loaded into the CDD Vault Visualization tool and structures are analyzed, a “plot type” for Molecule Optimization is available. Clicking the Molecule Optimization tool will:
- give you an option to set which parameters to include in your Score
- allow you to adjust the weight used for each parameter
- add a new “Score” column to the data table
- Score is now available as a parameter which can be used in all plots
As an example, one could have a scatter plot of Inhibition scores versus a chosen chemical property, where the dots are colored by the Molecule Optimization Score.
Once you've generated Molecule optimization Scores, you can see, and edit, the Molecule Optimization settings used to generate those Scores. If you go into your Visualization session that includes the "Score" parameter, you can:
- click the gear icon in the top-right corner of the data table
- click the "Parameters" tab within the resulting side bar
- hover your mouse over the "Score" parameter to see the edit gear icon for this Score
- click the gear icon to the right of the Score row