Calculation of relative binding affinities of purine nucleoside phosphorylase inhibitors.
The competitive binding of inhibitors to purine nucleoside phosphorylase (PNP) has been experimentally measured. Fast and reliable computational methods to estimate binding would allow assessment of any proposed inhibitor before its synthesis. Binding-energy calculations with a representative set of PNP inhibitors were compared to the empirical values. Relatively simple and fast calculations were executed with X-PLOR, DelPhi and SoftDock. The computational results are mixed.