Quantitative and qualitative prediction of corneal permeability for drug-like compounds

Talanta

Volumn 85, Issue 5, 2011, Pages 2686-2694

  Ghorbanzad'E, Mehdi ^a,b   Fatemi, Mohammad H ^b   Karimpour, Masoumeh ^a,b   Andersson, Patrik L ^a  

^a UMEÅ UNIVERSITY   (Sweden)

^b UNIVERSITY OF MAZANDARAN   (Iran)

Author keywords

Classification; Corneal permeability; Neural networks; Quantitative prediction

Indexed keywords

CLASSIFICATION (OF INFORMATION); CRACK PROPAGATION; FORECASTING; LINEAR REGRESSION; NEURAL NETWORKS; PATTERN RECOGNITION; SENSITIVITY ANALYSIS;

COUNTER PROPAGATION NEURAL NETWORKS; CROSS-VALIDATION TESTS; HIERARCHICAL CLUSTERING ANALYSIS; MULTILAYER PERCEPTRON NEURAL NETWORKS; MULTIPLE LINEAR REGRESSIONS; PATTERN RECOGNITION METHOD; QUALITATIVE PREDICTIONS; QUANTITATIVE PREDICTION;

PRINCIPAL COMPONENT ANALYSIS;

EID: 80053565979     PISSN: 00399140     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.talanta.2011.08.060     Document Type: Article

References (54)

1. I. Ahmed, R.D. Gokhale, M.V. Shah, and T.F. Patton J. Pharm. Sci. 76 1987 583 586
2. P. Ashton, S.K. Podder, and V.H.L. Lee Pharm. Res. 8 1991 1166 1174
3. H. Van de Waterbeemd, G. Camenish, G. Folkers, and O.A. Raevsky Quant. Struct. Acta Relat. 15 1996 480 490
4. H.S. Huang, R.D. Schoenwald, and J.L. Lach J. Pharm. Sci. 72 1983 1272 1279
5. A. Edwards, and M.R. Prausnitz Pharm. Res. 18 2001 1497 1508
6. S. Agatonovic-Kustrin, A. Evans, and R.G. Alany Pharmazie 58 2003 725 729
7. D.M. Maurice, and S. Mishima M.L. Sears, Ocular Pharmacokinetics 1984 Springer Verlag Berlin-Heidelberg 16 119
8. M.G. Ghosn, V.V. Tuchin, and K.V. Larin Invest. Ophthalmol. Vis. Sci. 48 2007 2726 2733
9. R.D. Schoenwald, and R.L. Ward J. Pharm. Sci. 67 1978 786 788
10. E. Toropainen, V.P. Ranta, A. Talvitie, P. Suhonen, and A. Urtti Invest. Ophthalmol. Vis. Sci. 42 2001 2942 2948
11. E. Toropainen, V.P. Ranta, K.S. Vellonen, J. Palmgren, A. Talvitie, M. Laavola, P. Suhonen, K.M. Hämäläinen, S. Auriola, and A. Urtti Eur. J. Pharm. Sci. 20 2003 99 106
12. E.A. Tehrany, F. Fournier, and S. Desobry J. Food Eng. 64 2004 315 320
13. S. Yang, W. Lu, N. Chena, and Q. Hu J. Mol. Struct. 719 2005 119 127
14. W. Lu, Y. Chen, M. Liu, X. Chen, and Z. Hu Chemosphere 69 2007 469 478
15. W. Ma, F. Luana, H. Zhang, X. Zhang, M. Liu, Z. Hu, and B. Fan J. Chromatogr. A 1113 2006 140 147
16. Y. Pan, J. Jiang, R. Wang, and H. Cao Chemom Intell. Lab. Syst. 32 1996 177 191
17. D. Sola, A. Ferri, M. vBanchero, and S. Sicardi Fluid Phase Equilb. 263 2008 33 42
18. M.H. Fatemi J. Chromatogr. A 955 2002 273 280
19. F. Yoshida, and J.G. Topliss J. Pharm. Sci. 85 1996 819 823
20. R.D. Schoenwald, and H.R. Huang J. Pharm. Sci. 72 1983 1266 1272
21. H. Kidron, K. Vellonen, E.M. del Amo, A. Tissari, and A. Urtti J. Pharm. Sci. 27 2010 1398 1407
22. HyperChem Release 7.0 for windows, Hypercube, Inc., 2002
23. J.P.P. Stewart Version 6.0, Quantum Chemistry Program Exchange, QCPE, No. 455 1989 India University
24. http://www.disat.unimib.it/chem
25. A. R. Katritzky, V. S. Lobanov, M. Karelson, Version 2.0, 1994.
26. N.H. Bingham, and J.M. Fry Regression Linear Models in Statistics 2010 Springer-Verlag London
27. Advanced Chemistry Developement, Toronto, Canada.
28. D.H. Rouvray J. Chem. Inf. Comput. Sci. 32 1992 580 586
29. A.G. Maldonado, J.P. Doucet, M. Petitjean, and B.T. Fan Mol. Divers. 10 2006 39 79
30. J. Zupan, and J. Gasteiger Neural Networks in Chemistry and Drug Design 1999 Wiley-VCH Weinheim
31. N.K. Bose, and P. Liang Neural Network Fundamentals 1996 McGraw-Hill New York
32. S. Haykin Neural Networks: A Comprehensive Foundation 1999 Prentice-Hal NJ
33. M. Egmont-Petersen, J.L. Talmo, and A. Hasman Neural Networks 11 1998 623 635
34. G. Bologna, and C. Pellegrini Phys. Med. 13 1997 183 187
35. T.F. Rathbun, S.K. Rogers, and M.P. DeSimio Neurocomputing 17 1997 195 216
36. J. Zupan, M. Novic, and J. Gasteiger Chemom Intell. Lab. Syst. 27 1995 175 187
37. J. Zupan, M. Novic, and I. Ruisánchez Chemom Intell. Lab. Syst. 38 1997 1 23
38. M.H. Fatemi, and M. Ghorbanzad'e Eur. J. Med. Chem. 45 2010 5051 5055
39. D. Ballabio, R. Kokkinofta, R. Todeschini, and C.R. Theocharis Chemom Intell. Lab. Syst. 87 2007 52 58
40. D. Ballabio, M. Vasighi, V. Consonni, and M. Kompany-Zareh Chemom. Intell. Lab. Syst. 105 2011 56 64
41. D. Ballabio, V. Consonni, and R. Todeschini Chemom. Intell. Lab. Syst. 98 2009 115 122
42. V.K. Gupta, H. Khani, B. Ahmadi-Roudi, S. Mirakhorli, E. Fereyduni, and S. Agarwal Talanta 83 2011 1014 1022
43. N. Fjodorov, M. Vracko, M. Tusar, A. Jezierska, M. Novic, R. Kühne, and G. Schüürmann Mol. Divers. 14 2010 581 594
44. S. Agatonovic-Kustrin, I.G. Tucker, M. Zecevic, and L.J. Zivanovic Anal. Chim. Acta 418 2000 181 195
45. D.S. Yeung, I. Cloete, D. Shi, and W.W.Y. Ng Sensitivity Analysis for Neural Networks 2010 Springer-Verlag Berlin
46. X.C. Fu, and W.Q. Liang Int. J. Pharm. 232 2002 193 197
47. A.P. Worth, and M.T.D. Cronin ATLA 28 2000 403 413
48. A. Golbraikh, A. Tropsha, and J. Mol Graph Model. 20 2002 269 276
49. P.P. Roy, and K. Roy QSAR Comb. Sci. 27 2008 302 313
50. A. Tropsha, P. Gramatica, and V.K. Gombar QSAR Comb. Sci. 22 2003 69 77
51. D.L. Massart, and L. Kaufman The Interpretation of Analytical Chemical Data by the Use of Cluster Analysis 1989 Wiley Florida
52. T.N. Netzeva, A.P. Worth, T. Aldenberg, A. Benigni, M.T.D. Cronin, P. Gramatica, J.S. Jaworska, S. Kahn, G. Klopman, C. Marchant, G. Myatt, N. Nikolova-Jeliazkova, G.Y. Patlewicz, R. Perkins, D. Roberts, T.W. Schultz, D. Stanton, J.J. van de Sandt, W. Tong, G. Veith, and C. Yang ATLA 33 2005 1 19
53. A. Tropsha Mol. Inf. 29 2010 476 488
54. J. Jaworska, N. Nikolova-Jeliazkova, and T. Aldenberg ATLA 33 2005 445 459