i´m developing a QSAR model for two pesticide impurities, however, i can not find any useful descriptors that could distinguish among two isomers (R,S).
is there any option?
You will need to check the description of individual descriptors but in general 2D descriptors will most likely not be different between isomers while 3D descriptors should be different. Check the documentation of the program you are using to obtain descriptors.
You can use CSR (Chiral
Shape recognition) descriptors. Check this paper for detailed description rearding CSR descriptors:
M.S. Armstrong, G.M. Morris, P.W. Finn, R. Sharma, and W.G. Richards (2009). "Molecular similarity including chirality", Journal of Molecular Graphics and Modelling, 28: 368-370.
If one's pockets aren't so deep for commercial chemoinformatics tools there is always babel/obabel. Specifically the tool "obchiral". It's output is a bit terse, but that's often all one needs. Here's also the main page for that very useful open source suite.
http://openbabel.org/wiki/Obchiral
http://openbabel.org/wiki/Main_Page
Thanks for your kindly answers. I have used VAMP electrostatic descriptors.
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