Analysis Of The Results

[Suhad Jihad]

Hi,

please find the attachment for the result's file after docking with vina and rescoring with NNscore and RFscore.

I know that the implied scoring function of vina rank the smallest value (in -ve) of affinity binding energy  as the best pose then when I compare this with output of nnscore I find unreasonable result from the later and how nnscore deal with different pose with the same score???

Note my input data is your data that you attach to me till now I don't use my data.

Thanks a lot

Best Regards,

 

[Maciek Wójcikowski]

Hi,

That's a flaw of NNScore itself. The determination between docking poses is not grate. You can try the original implementation if you think there is an error in ours. Note that neural networks are mostly classifiers, which make the function classify pose to one value. We'll try to switch to different NN backed to fix that, although we now use ffnet for Neural Networks as in original implementation.

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Pozdrawiam,  |  Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl

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