Open AccessStudy on the Balance Activity of Mice Based on BP-ANN
Author(s) -
Lei Zhu,
Shisuo Du,
Xiaoli Liu
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1549/3/032040
Subject(s) - quantitative structure–activity relationship , electronegativity , correlation coefficient , leaps , robustness (evolution) , mathematics , artificial neural network , biological system , linear regression , chemistry , molecule , stereochemistry , artificial intelligence , computer science , statistics , biology , biochemistry , organic chemistry , financial economics , economics , gene
In order to study the quantitative structure-activity relationship (QSAR) of the balance activity (p H ) for 30 benzodiazepinooxazole derivatives to male mice, the molecular electronegativity distance vector ( M D ) of above compounds was calculated by program according to molecular topological environment in this paper. The five-variable ( M 6, M 46 , M 25, M 63, M 70 ) QSAR model of p H for above compounds was constructed by using leaps-and-bounds regression method. The result demonstrates that the model is robustness and good prediction ability by using R cv 2 , F tests. The M 6, M 46 , M 25, M 63 and M 70 were used as the input neurons of artificial neural network (ANN), and a 5:3:1 network architecture was employed. A satisfying BP-pH model could be constructed with the back-propagation algorithm, with the correlation coefficient ( R 2 ) and the standard error( S D ) being 0.928 and 0.117, respectively, showing that the relationship between p H and these structural parameters has a good nonlinear correlation. Form the three parameters of the model, it is known that the dominant influence factors of increased balance activity are the microscopic fragments: –CH 3 , –CH 2 –, >C<, –NH–, –N< and –X in the molecules.