A structure of hPNMT with the binding site completely collapsed shows a JEDI score of 8.68 when monitored on the fly. This happens because only the atoms defined at the beginning are taken into account, so we have a donut of active grid points that the program considered druggable.
It should be possibleto fix that if the whole protein is taken into account. We might not necessarily need to overlap a grid onto the whole thing, but then the way the grid is updated has to be changed because there would be lots of atoms affecting the way the grid is rotated.
A structure of hPNMT with the binding site completely collapsed shows a JEDI score of 8.68 when monitored on the fly. This happens because only the atoms defined at the beginning are taken into account, so we have a donut of active grid points that the program considered druggable.
It should be possibleto fix that if the whole protein is taken into account. We might not necessarily need to overlap a grid onto the whole thing, but then the way the grid is updated has to be changed because there would be lots of atoms affecting the way the grid is rotated.