CALCULATION OF RELATIVE BINDING AFFINITIES OF PURINE NUCLEOSIDE PHOSPHORYLASE INHIBITORS

The competitive binding of inhibitors to purine nucleoside phosphoryla se (PNP) has been experimentally measured. Fast and reliable computati onal methods to estimate binding would allow assessment of any propose d inhibitor before its synthesis. Binding-energy calculations with a r epresentative set of PNP inhibitors were compared to the empirical val ues. Relatively simple and fast calculations were executed with X-PLOR , DelPhi and SoftDock. The computational results are mixed.