Target Property Space Dialog Box
Configure property targets and ranges for generated molecules in a Generative Glide workflow.
To display this dialog box- click the Define Property Space button in the Agent training section of the Generative Glide - Hit Discovery (Beta) Panel
- Features
- Additional Resources
Target Property Space Dialog Box Features
- Glide score auto target percentage option and text box
Select this option and specify the percentage of prior samples that should pass the Glide score filter. The workflow calculates the Glide score cutoff automatically based on the prior sample distribution, setting it so that only the specified percentage of prior compounds would pass the filter. A smaller percentage means a tighter target. The default is 1%. This option is selected by default.
- Property space section
Set minimum and maximum values for molecular properties used to filter generated molecules during agent training. Molecules whose properties fall within the specified ranges are scored favorably during optimization; molecules outside the ranges are not scored.
If the targets are collectively so restrictive that very few generated molecules satisfy them, the workflow stops early with an error before the full run, so you can widen the ranges and try again.
- Add Properties button menu
Click this button to add optional properties to the property space table. Available optional properties are Largest ring atom count, Total sulphur atoms, Structural complexity, and Number of aromatic rings.
- Property target table
Table of molecular property targets. Each row has an enable checkbox, property name, and minimum and maximum value fields. Deselect the checkbox to exclude a property from the agent training optimization without removing it from the table. The minimum and maximum values define a flat range: molecules within the range are scored equally, and molecules outside are not scored.