Quantitative Structure-Property Relationships

Handbook of Chemoinformatics

Volumn 3, Issue , 2008, Pages 1314-1335

  Jurs, Peter C ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTITATIVE STRUCTURE - PROPERTY RELATIONSHIPS;

EID: 84955698576     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527618279.ch41c     Document Type: Chapter

References (83)

1. D. Mackay, W. Y. Shiu, K. C. Ma, Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, Vol. 3; Lewis Publishers: Boca Raton, FL, 1992.
2. R. C. Reid, J. M. Prausnitz, B. E. Poling, Properties of Gases and Liquids, 4th Ed.; McGraw-Hill: New York, 1987.
3. W. J. Lyman, W. F. Reehl, D. H. Rosenblatt, Handbook of Chemical Property Estimation Methods; McGraw-Hill: New York, 1982.
4. P. C. Jurs, Quantitative Structure-Property Relationships (QSPR), in The Encyclopedia of Computational Chemistry, P. V.R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. J. Schaefer III, P. R. Schreiner (Eds.); John Wiley: Chichester, 1998, Vol. 4, pp. 2320-2330.
5. U. Burkert, N. L. Allinger, Molecular Mechanics; American Chemical Society: Washington, DC, 1982.
6. J. P. P. Stewart, MOPAC, version 6.0, Quantum Chemistry Program Exchange, Program Number 455, Indiana University, Bloomington, IN, 1990.
7. S. L. Dixon, P. C. Jurs, J. Comput. Chem. 1994, 15, 733-746.
8. R. S. Pearlman, Chem. Des. Automat. News 1987, 2, 1-6.
9. J. Sadowski, M. Wagener, J. Gasteiger, In: 10th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modelling, F. Sanz (Ed.); Prous Science Publishers: Barcelona, 1995.
10. R. D. Brown, Y. C. Martin, J. Chem. Inf. Comput. Sci. 1996, 36, 572-584.
11. R. D. Brown, Y. C. Martin, J. Chem. Inf. Comput. Sci. 1997, 37, 1-9.
12. T. N. Doman, et al., J. Chem. Inf. Comput. Sci. 1996, 36, 1195-1204.
13. G. Klopman, D. M. Balthasar, H. S. Rosenkranz, Environ. Toxicol. Chem. 1993, 12, 231-240.
14. H. S. Rosenkranz, G. Klopman, Mutation Research 1990, 228, 105-124.
15. N. Trinajstic, Chemical Graph Theory, 2nd Ed.; CRC Press: Boca Raton, FL, 1992.
16. L. B. Kier, L. H. Hall, Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1986.
17. H. Wiener, J. Am. Chem. Soc. 1947, 69, 17-22.
18. H. Hosoya, Bull. Chem. Soc. Japan 1971, 44, 2332-2337.
19. M. Randic, J. Am. Chem. Soc. 1975, 97, 6609-6615.
20. W. J. Murray, L. H. Hall, L. B. Kier, J. Pharm. Sci. 1975, 64, 1978.
21. L. B. Kier, Quant. Struct.-Act. Relat. Pharmacol, Chem. Biol. 1986, 5, 7-12.
22. L. B. Kier, L. H. Hall, Molecular Structure Description. The Electrotopological State; Academic Press, London, 1999.
23. H. Van de Waterbeemd, B. Testa, Adv. Drug. Res. 1987, 16, 85-225.
24. M. Karelson, V. S. Lobanov, A. R. Katritzky, Chem. Rev. 1996, 96, 1027-1043.
25. Y. C. Martin, In: Physical Chemical Properties of Drugs, S. H. Yalkowsky, A. A. Sinkula, S. C. Valvani (Eds.); Marcel Dekker: New York, 1980.
26. J. K. Seydel, K. J. Schaper, Pharmacol. Ther. 1982, 15, 131-182.
27. E. J. Lien, Z. R. Guo, R. L. Li, C. T. Su, J. Pharm. Sci. 1972, 71, 641-655.
28. R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set, Natl. Bur. Stand. No. 10, 1967.
29. R. J. Abraham, P. E. Smith, J. Comput. Chem. 1988, 9, 288-297.
30. S. L. Dixon, P. C. Jurs, J. Comput. Chem. 1992, 13, 492-504.
31. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, J. J. P. Stewart, J. Am. Chem. Soc. 1985, 107, 3902-3909.
32. J. J. P. Stewart, J. Comput. Chem. 1989, 10, 209-220.
33. K. J. Miller, J. Am. Chem. Soc. 1990, 112, 8533-8542.
34. C. Hansch, A. Leo, S. H. Unger, K. H. Kim, D. Nikaitani, E. J. Lien, J. Med. Chem. 1973, 16, 1207-1222.
35. T. Fujita, T. Nishioka, M. Nakajima, J. Med. Chem. 1977, 20, 1071-1081.
36. M. J. Kamlet, R. W. Taft, J. Am. Chem. Soc. 1976, 98, 2886-2894.
37. A. Streitweiser, Molecular Orbital Theory for Organic Chemists; Wiley: New York, 1961.
38. L. B. Kier, Molecular Orbital Theory in Drug Research; Academic Press: New York, 1971.
39. A. Bondi, J. Phys. Chem. 1964, 68, 441-451.
40. R. S. Pearlman, In: Physical Chemical Properties of Drugs, Vol. 10, S. H. Yalkowsky, A. A. Sikula, S. C. Valvani (Eds.); Marcel Dekker: New York, 1980.
41. R. S. Pearlman, Quantum Chem. Prog. Exchange Bull. 1981, 1, 15-16.
42. R. S. Pearlman, In: Partition Coefficient Determination and Estimation, W. J. Dunn, J. H. Block, R. S. Pearlman (Eds.); Pergamon Press: New York, 1986.
43. P. Camilleri, A. Watts, J. A. Boraston, J. Chem. Soc. Perkin Trans. 2, 1988, 1699-1707.
44. B. Lee, J. M. Richards, J. Mol. Biol. 1971, 55, 379-400.
45. R. B. Hermann, J. Phys. Chem. 1972, 76, 2754-2759.
46. R. S. Pearlman, SAREA, Quantum Chemistry Program Exchange, University of Indiana, Bloomington, IN, Program No. 432.
47. S. Grigoras, J. Comput. Chem. 1990, 11, 493-510.
48. J. Howell, A. Rossi, D. Wallace, K. Haraki, R. Hoefman, FORTICON 8 Quantum Chemistry Program Exchange, University of Indiana, Bloomington, IN, Program No. 469.
49. D. T. Stanton, P. C. Jurs, Anal. Chem. 1990, 62, 2323-2329.
50. A. J. Stuper, W. E. Brugger, P. C. Jurs, Computer-Assisted Studies of Chemical Structure and Biological Function; Wiley-Interscience: New York, 1979.
51. K. Palm, K. Luthman, A. L. Ungell, G. Strandlund, J. Beigi, P. Lundahl, P. Artursson, J. Med. Chem. 1998, 41, 5382-5392.
52. J. Kelder, P. D. J. Grootenhuis, D. M. Bayada, L. P. C. Delbressine, J. P. Ploemen, Pharmaceutical Research 1999, 16, 1514-1519.
53. D. T. Stanton, P. C. Jurs, J. Chem. Inf. Comput. Sci. 1992, 32, 109-115.
54. L. S. Anker, P. C. Jurs, P. A. Edwards, Anal. Chem. 1990, 62, 2676-2684.
55. D. T. Stanton, P. C. Jurs, Anal. Chem. 1989, 61, 1328-1332.
56. D. T. Stanton, L. M. Egolf, M. G. Hicks, P. C. Jurs, J. Chem. Inf. Comput. Sci. 1992, 32, 306-316.
57. L. M. Egolf, M. D. Wessel, P. C. Jurs, J. Chem. Inf. Comput. Sci. 1994, 34, 947-956.
58. L. M. Egolf, P. C. Jurs, Ind. Eng. Chem. Res. 1992, 31, 1798-1807.
59. D. J. Livingstone, J. Chem. Inf. Comput. Sci. 2000, 40, 195-209.
60. A. R. Katritzky, U. Maran, V. S. Lobanov, M. Karelson, J. Chem. Inf. Comput. Sci. 2000, 40, 1-18.
61. R. todeschini, V. consonni, Handbook of Molecular Descriptors; Wiley-VCH, Weinheim, 2000.
62. P. C. Jurs, J. M. Sutter, In: Adaption of Simulated Annealing to Chemical Optimization Problems, J. Kalivas (Ed.); Elsevier Science: Amsterdam, 1995.
63. L. Davis, Handbook of Genetic Algorithms; Van Nostrand Reinhold, New York, 1991.
64. R. Leardi, In: Genetic Algorithms in Molecular Modeling, J. Devillers (Ed.); Academic Press: London, 1996.
65. R. Judson, Genetic Algorithms and their Use in Chemistry, In: Rev. Comput. Chem., Vol. 10, K. B. Lipkowitz and D. B. Boyd (Eds.); VCH, New York, 1997.
66. N. R. Draper, H. Smith, Applied Regression Analysis, 2nd. Ed.; Wiley: New York, 1981.
67. D. A. Belsley, E. Kuh, R. E. Welsch, Regression Diagnostics: Identifying Influential Data and Sources of Collinearity; Wiley: New York, 1980.
68. G. M. Furnival, R. W. Wilson, Jr., Technometics 1974, 16, 499-505.
69. D. W. Marquardt, R. D. Snee, Am. Stat. 1975, 29, 3-20.
70. P. J. Rousseeuw, A. M. Leroy, Robust Regression and Outlier Detection; Wiley: New York, 1987.
71. G. H. Dunteman, Principal Components Analysis; Sage: Newbury Park, 1989.
72. J. Devillers, In: Chemometric Methods in Molecular Design, H. van de Waterbeemd (Ed.); VCH: New York, 1995.
73. J. Zupan, J. Gasteiger, Neural Networks for Chemistry and Drug Design, 2nd Ed.; Wiley-VCH: New York, 1999.
74. J. A. Burns, G. M. Whitesides, Chem. Rev. 1993, 93, 2583-2601.
75. T. B. Blank, S. D. Brown, A. W. Calhoun, D. J. Doren, J. Chem. Phys. 1995, 103, 4129-4137.
76. K. L. Peterson, Artificial Neural Networks and their Use in Chemistry, In: Rev. Comput. Chem., Vol. 26, K. B. Lipkowitz and D. B. Boyd (Eds.); Wiley-VCH: New York, 2000.
77. D. J. Livingstone, D. T. Manallack, J. Med. Chem. 1993, 36, 1295-1297.
78. H. van de Waterbeemd (Ed.), Chemometric Methods in Molecular Design; VCH: New York, 1995.
79. A. R. Katritzky, V. S. Lobanov, M. Karelson, Chem. Soc. Rev. 1995, 24, 279-287.
80. E. S. Goll, P. C. Jurs, J. Chem. Inf. Comput. Sci. 1999, 39, 974-983.
81. G. W. Kauffman, P. C. Jurs, J. Chem. Inf. Comput. Sci. 2001, 41, 408-418.
82. A. H. Yalkowsky, S. Baneriee, Aqueous Solubility. Methods of Estimation for Organic Compounds; Marcel Dekker: New York, 1992.
83. B. E. Mitchell, P. C. Jurs, J. Chem. Inf. Comput. Sci. 1998, 38, 489-496.