Gnina is Vina with its results re-scored by a NN, so the exact same concerns apply.
I'm very optimistic about AI, for the record. It's just that in this particular case, the comparison was flawed. It's the old regurgitation vs generalization confusion: We need a method that generalizes to completely novel drug candidates, but the evaluation was done on a dataset that tends to be repetitive.
Gnina is Vina with its results re-scored by a NN, so the exact same concerns apply.
I'm very optimistic about AI, for the record. It's just that in this particular case, the comparison was flawed. It's the old regurgitation vs generalization confusion: We need a method that generalizes to completely novel drug candidates, but the evaluation was done on a dataset that tends to be repetitive.