This script provides a method for calculating Lipophilicity Efficiency; a simple metric for considering how much of the ligand’s ability to bind is due to high lipophilicity, thus introducing additional risk of poor permeability or high clearance.
Version
This integration is available to use with the latest version of StarDrop (Windows and macOS). To find out which version you have installed, start StarDrop and select the Help->About menu.
If you are using an older version of StarDrop, please contact us at support@optibrium.com and we will be happy to help install this script on your StarDrop client.
Installing and using the script
Windows with .zip file
- Exit StarDrop
- Download StarDrop Script – Lipophilicity Efficiency_py3Qt.zip
- In your user area, navigate to the StarDrop Python folder in C:\Users\username\AppData\Roaming\StarDrop
- Extract the contents of the zip file into this folder overwriting any existing files
- You should now see the following folders in the StarDrop folder:
py3\Lipophilicity Efficiency
py3\Utils - Start StarDrop
macOS with .zip file
- Exit StarDrop
- Download StarDrop Script – Lipophilicity Efficiency_py3Qt.zip
- Extract the contents of the zip file into this folder overwriting any existing files, you should now see the following folders in the StarDrop folder:
py3\Lipophilicity Efficiency
py3\Utils - In your user area, navigate to the StarDrop folder: /Users/username/StarDrop
- Move the unzipped folders, sub-folders, and files into the StarDrop folder, overwriting any existing files
- Start StarDrop
Windows with .exe file
- Exit StarDrop
- Download StarDrop Script – Lipophilicity Efficiency_py3Qt.exe
- When the download is complete, double-click the file to run it and follow the instructions (we recommend that you accept the default options provided)
- Start StarDrop
Please ensure that you have opened a data set which contains a column of target affinity data (pKi) and a column of logP values (does not need to be the StarDrop logP model). Click on the Custom Scripts->Calculate Lipophilicity Efficiency menu item in StarDrop. If there is no data set open (or the open data set has no appropriate data for calculating lipophilicity efficiency) it will give a message saying that there is no data available for calculation. If there is a data set with appropriate data open, a dialogue box will appear asking you to choose which column of affinity data to use. Once chosen, the script will add in a new column next to the chosen one with the calculated values.
Installation files
Windows with .zip file
- Exit StarDrop
- Download StarDrop Script – Lipophilicity Efficiency_py3Qt.zip
- In your user area, navigate to the StarDrop Python folder in C:\Users\username\AppData\Roaming\StarDrop
- Extract the contents of the zip file into this folder overwriting any existing files
- You should now see the following folders in the StarDrop folder:
py3\Lipophilicity Efficiency
py3\Utils - Start StarDrop
macOS with .zip file
- Exit StarDrop
- Download StarDrop Script – Lipophilicity Efficiency_py3Qt.zip
- Extract the contents of the zip file into this folder overwriting any existing files, you should now see the following folders in the StarDrop folder:
py3\Lipophilicity Efficiency
py3\Utils - In your user area, navigate to the StarDrop folder: /Users/username/StarDrop
- Move the unzipped folders, sub-folders, and files into the StarDrop folder, overwriting any existing files
- Start StarDrop
Windows with .exe file
- Exit StarDrop
- Download StarDrop Script – Lipophilicity Efficiency_py3Qt.exe
- When the download is complete, double-click the file to run it and follow the instructions (we recommend that you accept the default options provided)
- Start StarDrop
How to use the script
Please ensure that you have opened a data set which contains a column of target affinity data (pKi) and a column of logP values (does not need to be the StarDrop logP model). Click on the Custom Scripts->Calculate Lipophilicity Efficiency menu item in StarDrop. If there is no data set open (or the open data set has no appropriate data for calculating lipophilicity efficiency) it will give a message saying that there is no data available for calculation. If there is a data set with appropriate data open, a dialogue box will appear asking you to choose which column of affinity data to use. Once chosen, the script will add in a new column next to the chosen one with the calculated values.