Dear Egon, Thanks for your detailed explanation. It is really helpful.
Yours, Yu Du ---------- Origin message ---------- >From："Egon Willighagen" <egon.willigha...@gmail.com> >To："杜宇" <y...@student.ecnu.edu.cn> >Subject：Re: [Cdk-user] Dear CDK, QUESTIONS of standard data set to evaluate >ligand-based models >Date：2016-01-03 17:15:46 Dear Yu, On Wed, Dec 16, 2015 at 1:19 PM, 杜宇 <y...@student.ecnu.edu.cn> wrote: > 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. ChEMBL actually does have negative data... it's binding affinities, low and high affinity. But that's indeed not quite the same as testing against targets ChEMBL does not report data for. > 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.
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