Application of PC-ANN to acidity constant prediction of various phenols and benzoic acids in water

Chinese Journal of Chemistry

Volumn 26, Issue 5, 2008, Pages 875-885

  Habibi Yangjeh, Aziz ^a   Esmailian, Mahdi ^a  

^a UNIVERSITY OF MOHAGHEGH ARDABILI   (Iran)

Author keywords

Acidity constant; Artificial neural network; Benzoic acid; Phenol; Principal component; Quantitative structure activity relationship; Theoretical descriptor

Indexed keywords

EID: 47149098371     PISSN: 1001604X     EISSN: None     Source Type: Journal    
DOI: 10.1002/cjoc.200890162     Document Type: Article

References (39)

1. Yao, X. J.; Wang, Y. W.; Zhang, X. Y.; Zhang, R. S.; Liu, M. C.; Hu, Z. D.; Fan, B. T. Chemom. Intell. Lab. Syst. 2002 62, 217.
2. Yao, X. J.; Liu, M. C.; Zhang, X. Y.; Hu, Z. D. B;. Fan, T. Anal. Chim. Acta 2002, 462, 101.
3. Krogsgaard-Larsen, P.; Liljefors, T.; Madsen, U. Textbook of Drug Design and Discovery, Taylor & Francis, London, 2002.
4. Consonni, V.; Todeschini, R.; Pavan, M.; Gramatica, P. J. Chem. Inf. Comput. Sci. 2002, 42, 693.
5. Karthikeyan, M.; Glen, R. C.; Bender, A. J. Chem. Inf. Model. 2005, 45, 581.
6. Modarresi, H.; Dearden, J. C.; Modarress, H. J. Chem. Inf. Model. 2006, 46, 930.
7. Ajmani, S.; Rogers, S. C.; Barley, M. H.; Livingstone, D. J. J. Chem. Inf. Model. 2006, 46, 2043.
8. Gramatica, P.; Giani, E.; Papa, E. J. Mol. Graphics Modell. 2007, 25, 7556.
9. Shamsipur, M.; Siroueinejad, A.; Hemmateenejad, B.; Abbaspour, A.; Sharghi, H.; Alizadeh, K.; Arshadi, S. J. Electranal. Chem. 2007, 600, 345.
10. Todeschini, R.; Consonni, V. Handbook of Molecular Descriptors. In Methods and Principles in Medicinal Chemistry, Eds.: Mannhold, R.; Kubinyi, H.; Timmerman, H., Wiley-VCH, Weinheim, 2000.
11. Sutter, J. M.; Kalivas, J. H.; Lang, P. M. J. Chemom. 1992, 6, 217.
12. Malinowski, E. R. Factor Analysis in Chemistry, Wiley-Interscience, New York, 2002.
13. Katritzky, A. R.; Tulp, I.; Fara, D. C.; Lauria, A.; Maran, U.; Acree, W. E. J. Chem. Inf. Model. 2005, 45, 913
14. Vendrame, R.; Braga, R. S.; Takahata, Y.; Galvao, D. S. J. Chem. Inf. Comput. Sci. 1999, 39, 1094.
15. Hemmateenejad, B.; Akhond, M.; Miri, R.; Shamsipur, M. J. Chem. Inf. Comput. Sci. 2003, 43, 1328.
16. Hemmateenejad, B.; Shamsipur, M. Internet Electron. J. Mol. Des. 2004, 3, 316
17. Jalali-Heravi, M.; Kyani, A. J. Chem. Inf. Comput. Sci. 2004, 44, 1328.
18. Hemmateenejad, B.; Safarpour, M. A.; Miri, R.; Nesari, N. J. Chem. Inf. Model. 2005, 45, 190.
19. Tantishaiyakul, V.; Worakul, N.; Wongpoowarak, W. Int. J. Pharm. 2006, 325, 8.
20. Luan, F.; Zhang, R. S.; Yao, X. J.; Liu, M. C.; Hu, Z. D.; Fan, B. T. Quant. Sctuct.-Act. Relat. Comb. Sci. 2005, 24, 227.
21. Luan, F.; Ma, W. P.; Zhang, H. X.; Zhang, X. Y.; Liu, M. C.; Hu, Z. D.; Fan, B. T. Pharm. Res. 2005, 22, 1454.
22. Despagne, F.; Massart, D. L. Analyst 1998, 123, 157.
23. Zupan, J.; Gasteiger, J. Neural Networks in Chemistry and Drug Design, Wiley-VCH, Germany, 1999.
24. Habibi-Yangjeh, A.; Nooshyar, M. Phys. Chem. Liq. 2005, 43, 239.
25. Habibi-Yangjeh, A.; Nooshyar, M. Bull. Korean Chem. Soc. 2005, 26, 139.
26. Habibi-Yangjeh, A.; Danandeh-Jenagharad, M.; Nooshyar, M. J. Mol. Model. 2006, 12, 338.
27. Tabaraki, R.; Khayamian, T.; Ensafi, A. A. J. Mol. Graphics Modell. 2006, 25, 46.
28. Habibi-Yangjeh, A.; Danandeh-Jenagharad, M.; Nooshyar, M. Bull. Korean Chem. Soc. 2005, 26, 2007.
29. Habibi-Yangjeh, A. Phys. Chem. Liq. 2007, 45, 471.
30. Habibi-Yangjeh, A.; Danandeh-Jenagharad, M. Indian J. Chem. 2007, 46B, 478.
31. Habibi-Yangjeh, A. Bull. Korean Chem. Soc. 2007, 28, 1472.
32. Habibi-Yangjeh, A.; Esmailian, M. Bull. Korean Chem. Soc. 2007, 28, 1477.
33. Jover, J.; Bosque, R.; Sales, J. QSAR Comb. Sci. 2007, 26, 385.
34. Dean, J. A. Lange's Handbook of Chemistry, 15th Edn., McGraw-Hill, Inc., New York, 1999.
35. HyperChem Release 7, HyperCube, Inc., http://www.hyper.com.
36. Todeschini, R. Milano Chemometrics and QSPR Group, http://www.disat.unimibz.it/vhm.
37. SPSS for Windows, Statistical Package for IBM PC, SPSS Inc., http://www.spss.com.
38. Matlab 6.5, Mathworks, 1984-2002.
39. Demuth, H.; Beale, M. Neural Network Toolbox, Mathworks, Natick, MA, 2000.