Hi, colleagues. Can someone assist me on how to validate my docking protocol using EF and ROC curves?
I have searched through the literature i am failing to find a step-by-step approach to generating these curves. I have 11 active compounds and used the DUD database to generate 700 decoys. My question is should i use all generated decoys in docking or there is a criterion used to sample them.
2. Lets say I have docked my compounds and have the binding scores for each compound. how do i calculate my TP,TPR, FP and FPR from the scores.
3 How do i plot the ROC curve, are softwares which can i use
If one has a youtube tutorial or article on this kindly assist with link. Thank you guys
Dear colleague,
I would recommend using the LigandScout software.
Regards,
You can use this website: http://stats.drugdesign.fr/ with a demo CSV file available on the web, too.
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