Can molecules extracted from ChEMBL database or Pubchem database using similarity searching methods be used as decoy in machine learning classification studies?
Hi Priyanka,
Are you using the structures for classifying a particular set of descriptors or is it just based on common pharmacophore backbone. Because if it s for the former then you need to pool structures having similar structures; however, for the latter the entire choice is biased hence you can take random samples.
Hope this helps
Best
Sayak
Dear Priyanka,
Perhaps there was an homonymy as my researches are not related to biomedical sciences.
Anyway, good luck!.
A.
P.S. There are a lot of "Antonio Fioravanti"s !
Dear Mr. Sayak,
Thanks for your quick reply. These structures will be further used for the molecular descriptor based binary classification.
regards,
Priyanka
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