Relations frequency hypermatrices in mutual, conditional and joint entropy-based information indices

Journal of Computational Chemistry

Volumn 34, Issue 4, 2013, Pages 259-274

  Barigye, Stephen J ^a   Marrero Ponce, Yovani ^a,b   Martínez Lõpez, Yoan ^a,c   Torrens, Francisco ^b   Artiles Martínez, Luis Manuel ^a   Pino Urias, Ricardo W ^a   Martínez Santiago, Oscar ^a  

^a CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

^b UNIVERSITY OF VALENCIA   (Spain)

^c UNIVERSIDAD DE CAMAGÜEY   (Cuba)

Author keywords

2 furylethylene derivative; hypermatrix; information index; physico chemical property; QSPR study; relations frequency matrix; variability analysis

Indexed keywords

FREQUENCY MATRIX; HYPERMATRIX; INFORMATION INDEX; PHYSICOCHEMICAL PROPERTY; QSPR STUDY; VARIABILITY ANALYSIS;

CHEMICAL PROPERTIES; FLUORINE; GRAPH THEORY; INFORMATION THEORY; MOLECULAR GRAPHICS; RATE CONSTANTS; REGRESSION ANALYSIS;

ENTROPY;

ETHYLENE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; DATA MINING; ENTROPY;

COMPUTER SIMULATION; DATA MINING; ENTROPY; ETHYLENES; MODELS, CHEMICAL;

EID: 84872600453     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23123     Document Type: Article

References (40)

1. A. R. Katritzky, E. V. Gordeevat, J. Chem. Inf. Comput. Sci. 1993, 33, 835.
2. J. Devillers, A. T. Balaban, Topological Indices and Related Descriptors in QSAR and QSPR; Gordon and Breach: Amsterdam, The Netherlands, 1999.
3. O. Ivanciuc, T. Ivancuic, M. V. Diudea, SAR QSAR Environ. Res. 1997, 7, 63.
4. R. Todeschini, V. Consonni, Molecular Descriptors for Chemoinformatics; Wiley-VCH: Weinheim, 2009.
5. C. E. Shannon, Bell Syst. Tech. J. 1948, 27, 379.
6. H. Quastler, Information Theory in Biology; University of Illinois Press: Urbana IL, 1953.
7. T. M. Cover, J. A. Thomas, Elements of Information Theory; Wiley: New York, 1991.
8. V. I. Dmítriev, Teoría de Informaciõn Aplicada; Mir: Moscow, 1989.
9. E. Desurvire, Classical and Quantum Information Theory; Cambridge University Press, 2009.
10. M. A. Hall, In Department of Computer Science; University of Waikato: Hamilton, New Zealand, New York, 1999; p 178.
11. S. J. Barigye, Y. Marrero-Ponce, O. Martínez Santiago, Y. M. Lõpez, F. Torrens, Curr. Comput. Aided Drug Des. 2011, accepted for publication.
12. J. W. Godden, F. L. Stahura, J. Bajorath, J. Chem. Inf. Comput. Sci. 2000, 40, 796.
13. J. W. Godden, J. Bajorath, J. Chem. Inf. Comput. Sci. 2002, 42, 87.
14. V. A. Gorbátov, Fundamentos de la Matematica discreta; Mir: Moscow, URSS, 1988.
15. M. M. Deza, E. Deza, Encyclopedia of Distances, Springer-Verlag: Berlin, Heidelberg, 2009.
16. C. D. Cantrell, Modern Mathematical Methods for Physicists and Engneers; Cambridge University Press: Cambridge, 2000.
17. Y. Marrero-Ponce, Y. Martínez-Lõpez, S. J. Barigye, O. Martínez-Santiago, Unit of Computer-Aided Molecular "Biosilico" Discovery and Bioinformatic Research (CAMD-BIR Unit), 2010.
18. R. Todeschini, V. Consonni, Handbook of Molecular Descriptors, WILEY-VCH Verlag GmbH: D-69469 Weinheim, Federal Republic of Germany, 2000.
19. L. B. Kier, L. Hall, In Topological Indices and Related Descriptors in QSAR and QSPR;, J. Devillers, A. T. Balaban, Eds.; Gordon and Breach Sci. Pub.: Amsterdam, 1999; pp. 491-562.
20. H. Hong, Q. Xie, W. Ge, F. Qian, H. Fang, L. Shi, Z. Su, R. Perkins, W. Tong, J. Chem. Inf. Comput. Sci. 2008, 48, 1337.
21. A. Mauri, V. Consonni, M. Pavan, R. Todeschini, MATCH Commun. Math. Comput. Chem. 2006, 56, 237.
22. C. W. Yap, J. Comput. Chem. 2011, 32, 1466.
23. E. Estrada, J. Chem. Inf. Comput. Sci. 1996, 36, 844.
24. E. Estrada, J. Chem. Inf. Comput. Sci. 1999, 39, 1042.
25. E. Estrada, SAR QSAR Environ. Res. 2000, 11, 55.
26. E. Estrada, E. Molina, J. Mol. Graphics Model. 2001, 20, 54.
27. C. Steinbeck, Y. Han, S. Kuhn, O. Horlacher, E. Luttmann, E. Willighagen, The Chemistry Development Kit (CDK):? An Open-Source Java Library for Chemo-and Bioinformatics, J. Chem. Inf. Comput. Sci. 2003, 43, 493.
28. M. Randic, J, Math, Chem, 1991, 7, 155.
29. E. Estrada, E. Molina, J. Mol. Graphics Model. 2001, 20, 54.
30. S. Wold, L. Erikson, In Chemometric Methods in Molecular Design;, H. van de Waterbeemd, Ed.; VCH Publishers: Weinheim, Germany, 1995.
31. S. Balaz, E. Sturdik, M. Rosenberg, J. Augustin, B. Skara, J. Comput. Aided Mol. Des. 1988, 131, 115.
32. Y. Marrero Ponce, E. R. Martinez-Albelo, G. M. Casanola-Martin, J. A. Castillo Garit, Y. Echeveria Diaz, Mol Divers. 2010, 14, 731.
33. E. Estrada, E. Molina, J. Chem. Inf. Comput. Sci. 2001, 41, 791.
34. R. Todeschini, V. Consonni, A. Mauri, M. Pavan,. In Genetic Algorithms and Artificial Neural Networks;, Leardi R., Ed.; Elsevier: Amsterdam, The Netherlands, 2003, p 141.
35. D. E. Goldberg, Addison-Wesley: Reading, MA, 1989.
36. D. Rogers, A. J. Hopfinger, J. Chem. Inf. Comput. Sci. 1994, 34, 854.
37. P. Willet, Trends Biotechnol. 1995, 13, 516.
38. S. S. So, M. Karplus, J Med Chem 1996, 39, 1521.
39. S. S. So, M. Karplus, J Med Chem 1997, 40, 4347.
40. R. Todeschini, V. Consonni, MATCH Commun. Math. Comput. Chem. 2010, 64, 359.