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Lipophilicity Efficiency Script for StarDrop

Sep 22, 2022

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 StarDrop 7.3, 7.4, and 7.5 (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 (7.2 and earlier), 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 Lipophilicity Efficiency script for StarDrop

  • Exit StarDrop
  • Download the appropriate file for your StarDrop client:
  • 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
  • Exit StarDrop
  • Download the appropriate file for your StarDrop client:
  • 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

To use Lipophilicity Efficiency 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.