Prediction of Acute Mammalian Toxicity from Molecular Structure for a Diverse Set of Substituted Anilines Using Regression Analysis and Computational Neural Networks

Computer-Assisted Lead Finding and Optimization: Current Tools for Medicinal Chemistry

Volumn , Issue , 2007, Pages 29-48

  Johnson, Stephen R ^a   Jurs, Peter C ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANILINE; ERRORS; FEATURE EXTRACTION; FORECASTING; GENETIC ALGORITHMS; MAMMALS; MOLECULAR STRUCTURE; NEURAL NETWORKS; REGRESSION ANALYSIS; TOXICITY;

COMPUTATIONAL NEURAL NETWORKS; EVOLUTIONARY OPTIMIZATIONS; INTERMOLECULAR INTERACTIONS; LEAST MEDIAN SQUARE; MAMMALIAN TOXICITY; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS (QSAR); ROOT-MEAN-SQUARE ERRORS; SUBSTITUTED ANILINES;

COMPUTATIONAL CHEMISTRY;

EID: 84951765703     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783906390406.ch2     Document Type: Chapter

References (48)

1. K. Sun, G. F. Krause, F. L. Mayer Jr., M. R. Ellersieck, A. P. Basu, Environ. Toxicol Chem. 1995, 14, 1745.
2. H. Jäckel, W. Klein, Quant Struct.-Act Relat 1991, 10, 198.
3. M. T. D. Cronin, J. C. Dearden, Quant Struct.-Act. Relat 1995, 14, 117.
4. K. Enslein, T. R. Lander, M. E. Tomb, P. N. Craig, P. N.'A Predictive Model for Estimating Rat Oral LD50 Values', Princeton Scientific Publishers, Princeton, 1983.
5. Registry of Toxic Effects of Chemical Substances (RTECS). Compiled by the National Institute of Occupational Safety and Health, USA, 1993.
6. T. W. Schultz, D. T. Lin, L. M. Arnold, Set Total Environ. 1991, 109/110, 569.
7. A. Harada, M. Hanzawa, J. Saito, K. Hashimoto, Eniron. Toxicol. Chem. 1992, 11, 973.
8. M. Nendza, C. L. Russom, Xenobiotica 1991, 21, 147.
9. T. W. Schultz, M. Cajina-Quezada, S. K. Wesley, Bull. Environ. Contam. Toxicol. 1989, 43, 564.
10. V. J. Furay, S. Smith, Bull. Environ. Contam. Toxicol. 1995, 54, 36.
11. L. D. Newsome, D. E. Johnson, R. L. Lipnick, S. J. Broderius, C. L. Russom, Set Total Environ. 1991, 109/110, 537.
12. L. M. Arnold, D. T. Lin, T. W. Schultz, Chemosphere 1990, 21, 183.
13. M. Nendza, Chemosphere 1991, 22, 613.
14. H. Tanii, Toxicology Letters 1995, 76, 27-30.
15. J. M. Sutter, P. C. Jurs, J. Chem. Inf. Comp. Set, 1996, 1, 100.
16. M. D. Wessel, P. C. Jurs,. Anal. Chem., 1994, 66, 2480.
17. M. D. Wessel, P. C. Jurs, J. Chem. Inf. Comp. Set, 1995, 5, 841.
18. B. E. Mitchell, P. C. Jurs, J. Chem. Inf. Comp. Set, 1996, 1, 58.
19. Hypercube, Inc., Waterloo, ON.
20. Stewart, J. P. P. Mopac 6.0, Quantum Chemistry Program Exchange; Indiana University, Bloomington, IN, Program 455.
21. J. P. P. Stewart, J. Comput.-Aided Mol. Des. 1990, 4, 1.
22. L. B. Kier, L. H. Hall, in 'Molecular Connectivity in Structure-Activity Analysis', Research Studies Press Ltd., John Wiley &Sons, 1986, 18-20.
23. L. B. Kier, Quant. Struct.-Act. Relat. Pharmacol. Chem. Biol, 1985, 4, 109.
24. J. G. Topliss, R. P. Edwards, J. Med. Chem. 1979, 22, 1238.
25. C. J. Russell, S. L. Dixon, P. C. Jurs, Anal. Chem. 1992, 64, 1350.
26. J. M. Sutter, P. C. Jurs, in 'Data Handling in Science and Technology (Vol 15). Adaption of Simulated Annealing to Chemical Optimization Problems', Ed. J. H. Kalivas, Elsevier: Amsterdan, 1995, Chapter 5.
27. B. T. Luke, J. Chem. Inf. Comput. Sci. 1994, 34, 1279.
28. P. J. Rousseeuw, A. M. Leroy, 'Robust Regression and Outlier Detection' John Wiley &Sons: New York, 1987.
29. A. J. Stuper, W. E. Brugger, P. C. Jurs, 'Computer-Assisted Studies of Chemical Structure and Biological Function' Wiley Interscience: New York, 1979.
30. P. C. Jurs, J. T. Chou, M. Yuan, in 'Computer-Assisted Drug Design', Eds. E. C. Olsen and R. E. Christoffersen, The American Chemical Society, Washington, DC, 1979; pp 103-129.
31. M. Randic, Comput. Chem., 1979, 3, 5.
32. S. L. Dixon, Ph.D. Thesis, The Pennsylvania State University, Aug. 1994, Chapter 4.
33. D. T. Stanton, P. C. Jurs, Anal. Chem. 1990, 62, 2323.
34. D. A. Belsey, E. Kuh, R. E. Welsch, 'Regression Diagnostics', Wiley, New York, 1980.
35. D. L. Massart, Engineering Applications of Aritifcial Intelligence, 1995, 8, 177.
36. C. L. Karr, B. Week, Fluid/Particle Separation Journal, 1995, 8, 117.
37. D. T. Stanton, P. C. Jurs, J. Chem. Inf. Comp. Sci. 1991, 31, 301.
38. D. J. Livingstone, P. T. Manallack, J. Med. Chem. 1993, 36, 1295.
39. L. Xu, J. W. Ball, S. L. Dixon, P. C. Jurs, Environ. Toxic. Chem., 1994, 13, 841.
40. R. S. Pearlman, in 'Physical Chemical Properties of Drugs', Eds. S. H. Yalkowsky, A. A. Sinkula, and S. C. Valvani, Marcel Dekker, Inc., New York, 1980, Chapter 10.
41. S. N. Vinogradov, R. H. Linnell, 'Hydrogen Bonding', Van Nostrand Reinhold, New York, 1971.
42. M. D. Wessel, P. C. Jurs, in 'Applications of Neural Networks in Chemistry', Ed. J. Gasteiger, American Chemical Society, Washington D.C., In Press.
43. L. B. Kier, in 'Progress in Clinical and Biological Research (Vol. 291). QSAR: Quantitative Structure-Activity Relationships in Drug Design', Ed. J. L. Fauchere, Alan R. Liss, Inc., New York, 1989, pp. 105-109.
44. K. Fukui, T. Yonezawa, C. Nagata, Bull. Chem. Soc. Japan, 1954, 27, 423.
45. K. Fukui, T. Yonezawa, H. Shingu, J. Chem. Phys., 1952, 20, 722.
46. O. Kikuchi, Quant. Struct.-Act. Relat, 1987, 6, 179.
47. S.-S. So, W. G. Richards, J. Med. Chem., 1996, 35, 3201.
48. T. Suzuki, M. Ishida, Pharm. Sci., 1995, 1, 297.