QSPR study of permeability coefficients through low-density polyethylene based on radial basis function neural networks and the heuristic method

Computational Materials Science

Volumn 37, Issue 4, 2006, Pages 454-461

  Luan, F ^a   Zhang, X Y ^a   Zhang, H X ^a   Zhang, R S ^a   Liu, M C ^a   Hu, Z D ^a   Fan, B T ^b  

^a LANZHOU UNIVERSITY   (China)

^b UNIVERSITÉ PARIS DESCARTES   (France)

Author keywords

Permeability coefficient; QSPR; RBFNNs

Indexed keywords

DATA STRUCTURES; HEURISTIC METHODS; LOW DENSITY POLYETHYLENES; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; NEURAL NETWORKS; RADIAL BASIS FUNCTION NETWORKS;

MOLECULAR DESCRIPTORS; RADIAL BASIS FUNCTION NEURAL NETWORKS; ROOT-MEAN-SQUARED ERRORS (RMS); TRADITIONAL QUANTITATIVE STRUCTURE-PERMEABILITY RELATIONSHIP (QSPR);

HYDRAULIC CONDUCTIVITY;

EID: 33747892117     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2005.11.003     Document Type: Article

References (29)

1. Kholodovych V., Jack R.S., Doyle K., Abramson S., Kohn J., and Welsh W.J. Polymer 45 (2004) 7367
2. S. Brocchini, K. James, V. Tangpasuthadol, S. Penharkar, X. Tong, J. Kohn, Preliminary studies exploring a combinatorial approach toward the development of new biomaterials, New Orleans, LA, 1997.
3. González M.P., Helguera A.M., and Di{dotless}́az H.G. Polymer 45 (2004) 2073
4. Ignatz-Hoover F., Petrukhin R., Karelson M., and Katritzky A.R. J. Chem. Inf. Comput. Sci. 41 (2001) 295
5. Reynolds C. J. Comb. Chem. 1 (1999) 297
6. Brocchini J., James K., Tangpasuthadol V., and Kohn J. J. Biomed. Mater. Res 42 (1998) 66
7. Brocchini S., James K., and Tangpasuthadol V. J. Am. Chem. Soc. 119 (1997) 4553
8. Cao C.Z., and Lin Y.B. J. Chem. Inf. Comput. Sci. 43 (2003) 643
9. Camacho-Zunǹiga C., and Ruiz-Trevinǹo F.A. Ind. Eng. Chem. Res. 42 (2003) 1530
10. Yin S.W., Shuai Z., and Wang Y. J. Chem. Inf. Comput. Sci. 43 (2003) 970
11. Morrill J.A., Jensen R.E., Madison P.H., and Chabalowski C.F. J. Chem. Inf. Comput. Sci. 44 (2004) 912
12. Nico A., and Ulrich S.S. J. Comb. Chem. 6 (2004) 12
13. Patel H.C., Tokarski J.S., and Hopfinger A.J. Pharm. Res. 14 (1997) 1349
14. Tokarski J.S., Hopfinger A.J., Hobbs J.D., Ford D.M., and Faulon J.L.M. Comput. Theor. Polym. Sci. 7 (1997) 199
15. Cumpson P.J. Surf. Interface Anal. 31 (2001) 23
16. González M.P., and Helguera A.M. J. Comput.-Aided Mol. Des. 17 (2003) 665-672
17. Y. Gutierrez, E. Estrada, TOSS-MODE (Topological Sub-Structural Molecular Design) for Windows Version 4.0, Universidad de Santiago de Compostela, Spain, 1997.
18. Brandrup J., and Immergut E.H. Polymer Handbook. third ed. (1989), Wiley, New York p. 122
19. HyperChem, Release 4.0 for Windows, Hypercube, Inc., 1994.
20. MOPAC, v.6.0 Quantum Chemistry Program Exchange, Program 455, Indiana University, Bloomington, IN, 1989.
21. A.R. Katritzky, V.S. Lobanov, M.Karelson, CODESSA: Training Manual, University of Florida, Gainesville, FL, 1995.
22. A.R. Katritzky, V.S. Lobanov, M. Karelson, CODESSA: Reference Manual, University of Florida, Gainesville, FL, 1994.
23. A.G. Maldonado, J.P. Doucet, M. Petitjean, B.T. Fan, Mol. Divers., in press.
24. Oblak M., Randic M., and Solmajer T. J. Chem. Inf. Comput. Sci. 40 (2000) 994
25. Katritzky A.R., Petrukhin R., Jain R., and Karelson M. J. Chem. Inf. Comput. Sci. 41 (2001) 1521
26. Yao X.J., Panaye A., Doucet P., Zhang R.S., Chen H.F., Liu M.C., Hu Z.D., and Fan B.T. J. Chem. Inf. Comput. Sci. 44 (2004) 1257
27. Xiang Y.H., Liu M.C., Zhang X.Y., Zhang R.S., Hu Z.D., Fan B.T., Doucet J.P., and Panaye A. J. Chem. Inf. Comput. Sci. 42 (2002) 592
28. M.J.L. Orr, Introduction to Radial basis function networks, Centre for Cognitive Science, Edinburgh University, 1996.
29. M.J.L. Orr, MATLAB routines for subset selection and ridge regression in linear neural networks, Centre for Cognitive Science, Edinburgh University, 1996.