openmolecules.org

 
Home » DataWarrior » Functionality » How to calculate selectivity score? (How to calculate selectivity score from kinase residual activity data?)
Re: How to calculate selectivity score? [message #223 is a reply to message #217] Sun, 05 February 2017 22:36 Go to previous messageGo to previous message
thomas is currently offline  thomas
Messages: 741
Registered: June 2014
Senior Member
Hi Jitender,

sorry for the late reply. I checked the paper, your files and the current Gini calculation method in DataWarrior. The main reason for the discrepancy is that the sample file from the paper contains effect values. Their published method converts them into inhibitions by basically inverting the values (inhibition=100-effect). Then they limit the value range by replacing any value beyond the allowed range (0-100) to the respective range limit (100 or 0). Into the bargain my method of calculating the areas was a little different. I changed my code to use their so-called trapez method. I also have a new option to invert the data (100-x). However, I will not do the correction to move values into the allowed range, because that would remove part of the noise in an unsymmetrical fashion. The update is due soon.

Thomas

Report message to a moderator

[Message index]
 
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Previous Topic: Using Set Value Range option
Next Topic: Option to hyperlink data.
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Fri Jan 02 22:33:23 CET 2026

Total time taken to generate the page: 0.75305 seconds
openmolecules.org