I am not a chemist, but I know how to use AMDock to predict the binding affinity of a small molecule to a protein.
There is a particular target for which AMDock Vina, with its default force fields, predicts that certain molecules will dock very well. But the follow-up experiments do not show any activity.
I have read a comment that it is possible to use experimental data to customise the force field in AMDock Vina. I would like to use the data from the experiments to customise the force fields that Vina is using. But I cannot find any good documentation on the subject.
Can anyone please point me to some resources?