In J. Med. Chem., 2000, 43 (20), pp 3714–3717, Ertl et al. propose the calculation of two polar surface area values, the first reports the PSA for Nitrogen and Oxygen atoms only, the second also includes Sulfur and Phosphorus in the calculation.
The default TPSA model in StarDrop is the first of these models, including only N and O. This was chosen based on feedback from users. However, we have also created a StarDrop model for the more general model for those who wish to use this definition.
Installing and using the model
Mode file
To use this model within StarDrop, download and save the file in a convenient place.
Load it into StarDrop using the button on the Models tab.
Alternatively, the directory in which the model file has been saved can be added to the paths from which models are automatically loaded when StarDrop starts by selecting the File->Preference menu option and adding the directory under Models in the File Locations tab.
Installation files
Mode file
How to use the model
To use this model within StarDrop, download and save the file in a convenient place.
Load it into StarDrop using the button on the Models tab.
Alternatively, the directory in which the model file has been saved can be added to the paths from which models are automatically loaded when StarDrop starts by selecting the File->Preference menu option and adding the directory under Models in the File Locations tab.