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


CONCLUSIONS
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.
Department of Chemistry, School of Sciences, Shanghai University, Shanghai 200436, China. ly046474@online.sh.cn
Xin-Hua
XH
Bao
Wen-Cong
WC
Lu
Liang
L
Liu
Nian-Yi
NY
Chen
D017076:Computer-Aided Design; D004353:Drug Evaluation, Preclinical; D006146:Guanidines / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D015394:Molecular Structure; D010363:Pattern Recognition, Automated; D017923:Sodium-Hydrogen Exchangers / Q000037:antagonists & inhibitors*; D013329:Structure-Activity Relationship
D006146:Guanidines; D017923:Sodium-Hydrogen Exchangers