This calculates the number of aromatic rings in a compound. This has been proposed by Ritchie and Macdonald as a characteristic that is indicative of the developability of a compound (Ritchie and Macdonald (2009), Drug Discov. Today 14 pp. 1011-1020). They suggest that greater than three aromatic rings increases correlates with poorer compound developability and an increased risk of attrition in development.
When installed, this will appear in StarDrop in the “Models” tab alongside the ADME QSAR models and other simple properties as a “Custom model”, allowing it to be calculated easily for any data set.
Installing and using the model
Number of aromatic rings model
Save the model file into a directory of your choice.
To access the model quickly you can simply right-click on the Models tab in StarDrop, choose Open Model… and then open the saved file.
To ensure StarDrop always has this model available, open the Preferences (File->Preferences) and, in the File Locations tab, add the directory where the model was saved into the Models section.
Installation files
Number of aromatic rings model
How to use the model
Save the model file into a directory of your choice.
To access the model quickly you can simply right-click on the Models tab in StarDrop, choose Open Model… and then open the saved file.
To ensure StarDrop always has this model available, open the Preferences (File->Preferences) and, in the File Locations tab, add the directory where the model was saved into the Models section.