Simplex optimization of generalized topological index (GTI-Simplex): A unified approach to optimize QSPR models

Journal of Physical Chemistry A

Volumn 109, Issue 43, 2005, Pages 9890-9895

  Matamala, Adelio R ^a   Estrada, Ernesto ^b  

^a UNIVERSITY OF CONCEPCIÓN   (Chile)

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OPTIMIZATION; PHYSICAL CHEMISTRY;

GTI DECOMPOSITION; SHELL STRUCTURE; SIMPLEX OPTIMIZATION; TOPOLOGICAL INDICES;

TOPOLOGY;

EID: 27744526372     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053408x     Document Type: Article

References (33)

1. Randić, M. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Looman, P. A., Schaefer, H. F., III, Schreimer, P. R., Eds.; Wiley: Chichester, U.K., 1998; p 3018.
2. Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach: Amsterdam, 2001.
3. Pogliani, L. Chem. Rev. 2000, 100, 3827.
4. Pogliani, L. J. Phys. Chem. 1994, 98, 1494.
5. Pogliani, L. J. Phys. Chem. 1995, 99, 925.
6. Pogliani, L. J. Phys. Chem. 1996, 100, 18065.
7. Pogliani, L. J. Phys. Chem. A 1999, 103, 1598.
8. Pogliani, L. J. Phys. Chem. A 2000, 104, 9029.
9. Randić, M.; Mills, D.; Basak, S. C. Int. J. Quantum Chem. 2000, 80, 1199.
10. Randić, M. New J. Chem. 2000, 24, 165.
11. Randić, M.; Pompe, M. J. Chem. Inf. Comput. Sci. 2001, 41, 631.
12. Randić, M.; Pompe, M. J. Chem. Inf. Comput. Sci. 2001, 41, 575.
13. Randić, M.; Basak, S. J. Chem. Inf. Comput. Sci. 2001, 41, 614.
14. Pompe, M. Chem. Phys. Lett. 2005, 404, 296.
15. Estrada, E. Chem. Phys. Lett. 2001, 336, 248.
16. Estrada, E.; Gutiérrez, Y. MATCH 2001, 44, 55.
17. Estrada, E. J. Phys. Chem. A 2003, 107, 7482.
18. Estrada, E. J. Phys. Chem. A 2004, 108, 5468.
19. Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976.
20. Chemical applications of Graph Theory; Balaban, A. T., Ed.; Academic Press: London, 1976.
21. Matamala, A. R.; Estrada, E. Chem. Phys. Lett. 2005, 410, 343.
22. Neider, J. A.; Mead, R. Comput. J. 1965, 7, 308.
23. Yarbro, L. A.; Deming, S. N. Anal. Chem. Acta 1974, 73, 391.
24. Shavers, C. L.; Pearsons, M. L.; Deming, S. N. J. Chem. Educ. 1979, 56, 307.
25. Leggett, D. J. J. Chem. Educ. 1983, 60, 707.
26. Press: W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran 77; Cambridge University Press: New York, 1986; Sect. 10.4.
27. CRC Handbook of Chemistry and Physics, 84th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 2003.
28. Randić, M.; Trinajstić, N. J. Mol. Struct. (THEOCHEM) 1993, 284, 197.
29. Randić, M.; Trinajstić, N. J. Mol. Struct. (THEOCHEM) 1993, 300, 551.
30. Wiener, H. J. Am. Chem. Soc. 1947, 69, 17.
31. Randić, M. J. Am. Chem. Soc. 1975, 97, 6609.
32. Buchanan, M. Nexus; W. W. Norton & Co.: New York, 2002.
33. Barabási, A. L. Linked; Plume: New York, 2003.