All gurus or who have evaluated a model,
I just achieved a ligand-based model with ChEMBL data. Is there any standard
data set to evaluate models against other models?
By comparison, I could depict a ROC curve to validate my model and convince
others. But as far as I know, although ChEMBL is a large and superb positive
data set, there is no negative data set for me to calculate the real true and
false negative (i.e. proteins really validated by experiments don't interact
with some ligands under some affinity value). All we used to simulate the
negative data is random selection.
Maybe I miss some references but I look forward to your advice and suggestions.
And I would be appreciated if you can share your experience of evaluating
chemoinformatic models.
Thanks in advance.
Yours,
Yu Du
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