A polynomial time algorithm for computing the area under a GDT curve
Progress in the field of protein three-dimensional structure prediction depends on the development of new and improved algorithms for measuring the quality of protein models. Perhaps the best descriptor of the quality of a protein model is the GDT function that maps each distance cutoff ? to the number of atoms in the protein model that can be fit under the distance ? from the corresponding atoms in the experimentally determined structure. It has long been known that the area under the graph of this function (GDT_A) can serve as a reliable, single numerical measure of the model quality. Unfortunately, while the well-known GDT_TS metric provides a crude approximation of GDT_A, no algorithm currently exists that is capable of computing accurate estimates of GDT_A.
structure prediction model quality protein structure structure modeling