A simple method has been developed for computing AD and implemented at this tool

http://dtclab.webs.com/software-tools

http://teqip.jdvu.ac.in/QSAR_Tools/

- you can review that paper for more informatin to deploy on your QSAR Models

http://www.sciencedirect.com/science/article/pii/S0169743915000969

Thank you for your answer

But by this method we can't calculate leverages and standardized residuals to trace williams plot

Hi, I wonder what does the "williams plot" mean?  If you just want to show the applicability domain. It may be an appropriate way that use PCA to reduce the dimension of the descriptors and then scatter the points into a 2-D or 3-D image.

Williams plot = standardized residuals versus leverages.

for showing AD we must use some approaches such as Distance-based methods with leaverage approach. this approach is based on the calculation of the standardized residuals and leverages.

so now, i want to know how can I calculat standardized residuals and leverages using softwares, and wich software can I use it.

Thanks and I think it may be a useful method to check the applicability domain. And I found that several QSAR studies used them, such as :

https://www.researchgate.net/publication/50227662

Though I have not plotted it, I learned something from search engine.

R may help you plot it. Here is an example (Sorry that the notation contains some Chinese words. But I am glad to translate for you.)

In the first Pic, it says: "Red words are commands and blue words are results"

In the second Pic, it says: "Using `plot(mylm)` to obtain the four pictures as following"

And I found another similar document describing how it works.:

http://www.stat.ucla.edu/~nchristo/introeconometrics/introecon_compute_sres_hat.pdf

I'll take efforts on how to implement it via python in the future.

Article QSAR Models for CXCR2 Receptor Antagonists Based on the Gene...

thank you Mr Nabil Bouarra but this software is not open to students

Dear Akabli Taoufik ,

You can use The Applicability Domain toolbox for MATLAB (free) by '' Milano Chemometrics and QSAR Research Group''; and this is a direct link for download it: ''http://michem.disat.unimib.it/chm/download/addownload.php''