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Acta Chimica Sinica >

2012 , Vol. 70 >Issue 08: 989 - 994

DOI: https://doi.org/10.6023/A1111083

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Classification Prediction of Photochemical Ractions Based on MOLMAP

  • Zhang Qingyou ,
  • Feng Xiulin ,
  • Long Hailin ,
  • Suo Jingjie ,
  • Zhang Dandan ,
  • Xu Lizhuang ,
  • Xu Lu
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  • a Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475004;
    b Renmin Hospital of Shenzhen, Shenzhen 518020;
    c Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022

Received date: 2011-11-08

  Revised date: 2012-01-20

  Online published: 2012-01-31

Supported by

Project supported by the National Natural Science Foundation of China (No. 20875022), Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry and International Science and Technology Cooperation of Henan Province (No. 114300510009).

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Abstract

In this article, MOLMAP (molecular maps of atom-level properties) descriptors of reactants, products and reactions were derived from the structures of reactants and products which were represented by physicochemical properties and topological properties of chemical bonds of the compounds. The MOLMAP descriptors above-mentioned were applied to a data set composed of seven classes of photochemical reactions, and three kinds of models were constructed by random forest: (1) The model to predict the type of reaction the reactants produce; (2) the model to predict the type of reaction from which the product can be synthesized; (3) the model to predict the type of the whole reactions. Because the specification of the bonds involved in the reactions was not required in data sets, the MOLMAP descriptors can be used widely. The results obtained in this article were better than those results in our previous researches for the same data set. Therefore, the modification of bond description is helpful for improving the prediction ability of MOLMAP descriptors.

Key words： photochemical reaction classification; MOLMAP AP descriptor; Kohonen SOM; random forest

Cite this article

Zhang Qingyou , Feng Xiulin , Long Hailin , Suo Jingjie , Zhang Dandan , Xu Lizhuang , Xu Lu . Classification Prediction of Photochemical Ractions Based on MOLMAP[J]. Acta Chimica Sinica, 2012 , 70(08) : 989 -994 . DOI: 10.6023/A1111083

References

1 Carrera, G. V. S. M.; Gupta, S.; Aires-de-Sousa, J. J. Comput.- Aided Mol. Des. 2009, 23, 419.  

2 Latino, D. A. R. S.; Aires-de-Sousa, J. J. Chem. Inf. Model.2009, 49, 1839.  

3 Sacher, O.; Reitz, M.; Gasteiger, J. J. Chem. Inf. Model.2009, 49, 1525.  

4 Hu, X.; Yan, A.; Tan, T.; Sacher, O.; Gasteiger, J. J. Chem. Inf. Model. 2010, 50, 1089.  

5 Kayala, M. A.; Azencott, C. A.; Chen, J. H.; Baldi, P. J. Chem. Inf. Model. 2011, 51, 2209.  

6 Chen, L.; Gasteiger, J.; Rose, J. R. J. Org. Chem. 1995, 60,8002.  

7 Rose, J. R.; Gasteiger, J. J. Chem. Inf. Comput. Sci. 1994,34, 74.  

8 Satoh, H.; Sacher, O.; Gasteiger, J. J. Chem. Inf. Comput. Sci. 1998, 38, 210.  

9 Simon, V.; Gasteiger, J.; Zupan, J. J. Am. Chem. Soc. 1993,115, 9148.  

10 Zhang, Q. Y.; Aires-de-Sousa, J. J. Chem. Inf. Model. 2005,45, 1775.  

11 Csizmadia, F. J. Chem. Inf. Comput. Sci. 2000, 40, 323.  

12 Kohonen, T. Biol. Cybern. 1982, 43, 59.  

13 Aires-de-Sousa, J. Chemom. Intell. Lab. Syst. 2002, 61, 167.  

14 Zhang, Q. Y.; Aires-de-Sousa, J. J. Chem. Inf. Model. 2007,47, 1.  

15 Zhang, Q. Y.; Long, H. L.; Feng, X. L.; Suo, J. J.; Zhang, D. D.; Li, J. Y.; Xu, L. Z.; Xu, L. Acta Phys.-Chim. Sin. 2012,28(3), 541 (in Chinese). (张庆友, 龙海林, 冯秀林, 索净洁, 张丹丹, 李静亚, 许 力壮, 许禄, 物理化学学报, 2012, 28(3), 541.)

16 Breiman, L. Machine Learning 2001, 45, 5.  
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