i have done several dockings and i have my docking results, and i want to create a validation parameter for my future blind dockings
does anyone have any idea how i can use my results for this?
In my opinion blind docking is not a good/correct technique to dock a small molecule into/with the receptor. Because docking is a just technique, programme will never know which one is active/catalytic site of the receptor, it just pickup a cavity with higher volume and then dock your small molecules.
Secondly, you need to validate your docking protocol using Enrichment analysis, in this method you have to mix decoys into the your compounds which are to be docked with your receptor, then this mixture of compounds you need to redock with same protocol and within same cavity to check false positive results.
Please look into this research article: https://doi.org/10.1007/s11030-021-10334-z
Thank you, Kiran Lokhande for the answer.
Are the decoys generated using DUD-E useful in peptide ligand design?
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