About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation

SAR and QSAR in Environmental Research

Volumn 18, Issue 3-4, 2007, Pages 265-284

  Carbo Dorca R ^a,b  

^a GHENT UNIVERSITY   (Belgium)

^b UNIVERSITY OF GIRONA   (Spain)

Author keywords

Fundamental QQSPR equation; Predictions in QSPR molecular space; Predictive algorithms in QQSPR; Quantum QSPR (QQSPR); Quantum similarity

Indexed keywords

PHYSICAL CHEMISTRY;

FUNDAMENTAL QUANTUM QSPR EQUATION; MOLECULAR PROPERTIES; MOLECULAR SPACE; PREDICTION IN QQSPR MOLECULAR SPACE; PREDICTIVE ALGORITHM IN QUANTUM QSPR; PREDICTIVE ALGORITHMS; PREDICTIVE POWER; QUANTUM QQSPR; QUANTUM SIMILARITY; THEORETICAL STUDY;

FORECASTING;

EID: 34249027902     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360701304113     Document Type: Article

References (63)

1. R. Carbó-Dorca, D. Robert, Ll. Amat, X. Gironés, E. Besalú. Molecular Quantum Similarity in QSAR and Drug Design; Lecture Notes in Chemistry 73, Springer Verlag, Berlin (2000).
2. R. Carbó, M. Arnau, L. Leyda. Int. J. Quant. Chem., 17, 1185 (1980).
3. R. Carbó-Dorca, E. Besalú. In Theoretical Foundation of Quantum Molecular Similarity in Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches, R. Carbó (Ed.), p. 3, Kluwer Academic Publishers, Dordrecht (1995).
4. R. Carbé, E. Besalú. J. Mol. Struct. Theochem., 451, 11 (1998).
5. R. Carbó-Dorca. In Proceedings of European Congress on Computational Methods in Applied Sciences and Engineering, pp. 1-31, ECCOMAS 2000, Barcelona, 2000.
6. R. Carbó-Dorca, E. Besalú. Contribut. Sci., 1, 399 (2000).
7. P. Bultinck, X. Gironès, R. Carbó-Dorca. Rev. Comput. Chem., 21, 127 (2005).
8. M. Bunge. Causality and Modern Science, Dover Publications Inc, New York (1979).
9. R. Carbó-Dorca. Advan. Mol. Similar., 2, 43 (1998).
10. R. Carbó-Dorca. J. Math. Chem.. 36, 241 (2004).
11. R. Carbó, E. Besalú, Ll. Amat, X. Fradera. J. Math. Chem., 18, 237 (1995).
12. R. Carbó, E. Besalú. J. Math. Chem., 18, 37 (1995).
13. R. Carbó and E. Besalù. In Applications of Nested Summation Symbols to Quantum Chemistry: Formalism and Programming Techniques, in Strategies and Applications in Quantum Chemistry, Y. Ellinger and M. Defranceschi (Eds), p. 299, Kluwer Academic Publishers, Dordrecht, The Netherlands (1996).
14. R. Carbó-Dorca, E. Besalú. J. Math. Chem., 29, 3 (2001).
15. R. Carbó-Dorca, E. Besalú. Int. J. Quantum Chem., 88, 167 (2002).
16. R. Carbó and B. Calabuig, in Molecular Similarity and Quantum Chemistry. In Concepts and Applications of Molecular Similarity, M.A. Johnson and G.M. Maggiora (Eds), Chapter 6, John Wiley & Sons, New York (1990).
17. R. Carbó, B. Calabuig, L. Vera, E. Besalú. Adv. Quantum. Chem., 25, 253 (1994).
18. R. Carbó-Dorca. J. Mol. Struct. Theochem., 537, 41 (2001).
19. R. Carbó-Dorca, Ll. Amat, E. Besalú, X. Gironès, D. Robert. J. Mol. Struc. Theochem., 504, 181 (2000).
20. R. Carbó, E. Besalú, Ll. Amat, X. Fradera. J. Math. Chem., 18, 237 (1995).
21. R. Carbó-Dorca, E. Besalú, Ll. Amat, X. Fradera. In Advances in Molecular Similarity, R. Carbó-Dorca and P.G. Mezey (Eds), Vol. 1, p. 1, JAI Press, London (1996).
22. R. Carbó-Dorca, Ll. Amat, X. Gironès, D. Robert. In Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity in Fundamentals of Molecular Similarity, R. Carbó-Dorca, X. Gironès and P.G. Mezey (Eds), p. 187, Kluwer Academic/Plenum Publishers, New York (2001).
23. D. Robert, X. Gironès, R. Carbó-Dorca. J. Chem. Inf. Comput. Sci., 40, 839 (2000).
24. R. Carbó-Dorca, L. Amat, E. Besalú, X. Gironès, D. Robert. J. Mol. Struc. Theochem., 504, 181 (2000).
25. D. Robert, Ll. Amat, R. Carbó-Dorca. Int. J. Quant. Chem., 80, 265 (2000).
26. X. Gironès, A. Gallegos, R. Carbó-Dorca. J. Chem. Inf. Comput. Sci., 40, 1400 (2000).
27. D. Robert, X. Gironés, R. Carbó-Dorca. Polycycl. Aromat. Comp., 19, 51 (2000).
28. I. Renners, R. Carbó-Dorca, A. Grauel, L. A. Ludwig, D. Robert and X. Gironès. In Proc. of the 2nd Int. ICSC Symposium on Neural Computation, Berlin, Germany (2000).
29. I. Renners, L.A. Ludwig, A. Grauel, E. Benfenati, S. Pelagatti, D. Robert, R. Carbó-Dorca and X. Gironès. In Proc. IPMU2000, 8th Int. Conf. on Information Processing and Management of Uncertainty in Knowledge Based Systems 1021 (2000).
30. A. Gallegos, D. Robert, X. Gironès, R. Carbó-Dorca. J. Comput.-Aid. Mol. Desi., 15, 67 (2001).
31. R. Carbó-Dorca, L1. Amat, E. Besalú, X. Gironés and D. Robert, Quantum Molecular Similarity; Theory and Applications to the evaluation of molecular properties, biological activity and toxicity in Mathematical and Computational Chemistry: Fundamentals of Molecular Similarity, p. 187, Kluwer Academic/Plenum Publishers, New York (2001).
32. E. Besalú, A. Gallegos, R. Carbó-Dorca. MATCH-Comm. Math. Comput. Chem., 44, 41 (2001).
33. X. Gironès, R. Carbó-Dorca. Sci. Gerunden., 25, 5 (2001).
34. R. Ponec, X. Gironès, R. Carbó-Dorca. J. Chem. Inf. Comp. Sci., 42, 564 (2002).
35. X. Gironès, A. Gallegos, R. Carbó-Dorca. J. Comp.-Aid. Mol. Desi., 15, 1053 (2001).
36. X. Gironès, R. Carbó-Dorca. J. Chem. Inf. Comp. Sci., 42, 1185 (2002).
37. A. Gallegos, Ll. Amat, R. Carbó-Dorca, T.W. Schultz, M. Cronin. J. Chem. Inf. Comp. Sci., 43, 1166 (2003).
38. Ll. Amat, R. Carbó-Dorca, D.L. Cooper, N.L. Allan, R. Ponec. Mol. Phys., 101, 3159 (2003).
39. X. Gironès, R. Carbó-Dorca, R. Ponce. J. Chem. Inf. Comput. Sci., 43, 2033 (2003).
40. A. Niño, C. Muñoz-Caro, R. Carbó-Dorca, X. Gironès. Biophys. Chem., 104, 417 (2003).
41. A. Gallegos, R. Carbó-Dorca, R. Ponec, K. Waisser. Int. J. Pharm., 269, 51 (2004).
42. X. Gironès and R. Carbó-Dorca, in Molecular Similarity and Quantitative Structure-Activity Relationships in Computational Medicinal Chemistry for Drug Discovery, P. Bultinck, H. De Winter, W. Langenaeker and J.P. Tollenacre (Eds), p. 365, Marcel Dekker Inc., New York (2004).
43. F. Giralt, G. Espinosa, A. Arenas, J. Ferre-Gine, Ll. Amat, X. Gironès, R. Carbó-Dorca, Y. Cohen. AIChE J., 50, 1315 (2004).
44. R. Carbó-Dorca, X. Gironès. Int. J. Quant. Chem., 101, 8 (2005).
45. X. Gironès, R. Carbó-Dorca. QSAR Comb. Sci., 25, 579 (2006).
46. R. Carbó, LlI. Domingo. Algebra Matricial v Lineal, Schaum/McGraw-Hill, Madrid (1987).
47. P. Bultinck, R. Carbó-Dorca, J. Chem. Inf. Comp. Sci., 43, 170 (2003).
48. R.H. Myers. Classical and Modern Regression with Applications, PWS-KENT Publishing Co., Boston (1990).
49. S. Wold, M. Sjöström, L. Eriksson. In Encyclopedia of Computational Chemistry, P. von Ragué Schleyer. N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III and P.R. Screiner (Eds), Vol. 4, p. 2006, John Wiley & Sons, Chichester (1994).
50. P. Geladi, B.R. Kowalski. Anal. Chim. Acta., 185, 1 (1986).
51. S. Wold, E. Johansson, M. Cocchi. In 3D QSAR in Drug Design, H. Kubinyi (Ed.), pp. 523-550, ESCOM, Leiden (1993).
52. D.C. Montgomery, E.A. Peck. Introduction to Linear Regression Analysis, John Wiley & Sons, New York (1992).
53. D.C. Whitley, M.G. Ford, D.J. Livingstone. J. Chem. Inf. Comput. Sci., 40, 1160 (2000).
54. S. Wold. Technometrics, 20, 125 (1978).
55. I.T. Jolliffe. Principal Component Analysis, Springer, New York (1986).
56. L. Pla. Análisis Multivariado: Método de Componentes Principales, Monography no. 27 Secretaría General de la OEA, Washington (1986),.
57. R.B. Cattell. Multivar. Behab. Res., 1, 245 (1966).
58. S. Wold, L. Erikson. In Chemometric methods in molecular design, H. Van de Waterbeemd (Ed.) Section IV, p. 309, VCH, New York (1995).
59. D.M. Allen. Technometrics, 16, 125 (1974).
60. J. Shao. J. Am. Stat. Assoc., 88, 486 (1993).
61. R. Carbó-Dorca. Int. J. Quantum Chem., 79, 163 (2000).
62. R. Carbó, B. Calabuig. Int. J. Quantum Chem., 42, 1681 (1992).
63. D.T. Finkbeiner II. Introduction to Matrices and Linear Transformations, W.H. Freeman and Co., San Francisco, CA (1966).