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

  
@article{APS9131,
	author = {Xin-Hua Bao and Wen-Cong Lu and Liang Liu and Nian-Yi Chen},
	title = {Hyper-polyhedron model applied to molecular screening of guanidines as Na/H exchange inhibitors.},
	journal = {Acta Pharmacologica Sinica},
	volume = {24},
	number = {5},
	year = {2016},
	keywords = {},
	abstract = {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.},
	url = {http://www.chinaphar.com/article/view/9131}
}