Hyper-polyhedron model applied to molecular screening of guanidines as Na/H exchange inhibitors.

Aim: To investigate structure-activity relationships of N-(3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl) guanidines in Na/H exchange inhibitory activities and probe into a new method of the computer-aided molecular screening.

Methods: The hyper-polyhedron model (HPM) was proposed in our lab.

Results: The samples with probably higher activities could be determined in such a way that their representing points should be in the hyper-polyhedron region where all known samples with high activities were distributed. And the predictive ability of different methods available was tested by the cross-validation experiment.

Conclusion: The accurate rate of molecular screening of N-(3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl) guanidines by HPM was much higher than that obtained by PCA (principal component analysis) and Fisher methods for the data set available here. Therefore, HPM could be used as a powerful tool for screening new compounds with probably higher activities.