Pitfalls in QSAR

Journal of Molecular Structure: THEOCHEM

Volumn 622, Issue 1-2, 2003, Pages 39-51

  Cronin, Mark T D ^a   Schultz, T Wayne ^b  

^a LIVERPOOL JOHN MOORES UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

Biological activity; Physico chemical descriptors; Quantitative structure activity relationship; Statistical analysis; Toxicity

Indexed keywords

ARTICLE; DRUG ACTIVITY; ECOTOXICITY; ENVIRONMENT; PHYSICAL CHEMISTRY; QUALITY CONTROL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL ANALYSIS;

EID: 0037424623     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00616-4     Document Type: Article

References (51)

1. C.L. Russom, S.P. Bradbury, S.J. Broderius, D.E. Hammermeister, R.A. Drummond, Environ. Toxicol. Chem. 16 (1997) 948.
2. T.W. Schultz, Toxicol. Meth. 7 (1997) 289.
3. M.T.D. Cronin, D.A. Basketter, SAR QSAR Environ. Res. 2 (1994) 159.
4. L.L. Wright, Toxicology 157 (2001) 89.
5. D.V. Sweet, V.P. Anderson, J.C.F. Fang, Chem. Health Saf. 6 (1999) 12.
6. K.L.E. Kaiser, V.S. Palabrica, Water Pollut. Res. J. Can. 26 (1991) 361.
7. A.D. Gunatilleka, C.F. Poole, Analyst 125 (1999) 127.
8. M.A. Warne, E.M. Boyd, A.A. Meharg, D. Osborn, K. Killham, J.C. Lindon, J.K. Nicholson, SAR QSAR Environ. Res. 10 (1999) 17.
9. M.A. Warne, D. Osborn, J.C. Lindon, J.K. Nicholson, Chemosphere 38 (1999) 3357.
10. K.L.E. Kaiser, Environ. Health Perspect. 106 (Suppl) (1998) 583.
11. M.T.D. Cronin, T.W. Schultz, Sci. Tot. Environ. 204 (1997) 75.
12. M.T.D. Cronin, G.S. Bowers, G.D. Sinks, T.W. Schultz, SAR QSAR Environ. Res. 11 (2000) 301.
13. C. Helma, S. Kramer, B. Pfahringer, E. Gottmann, Environ. Health Perspect. 108 (2000) 1029.
14. E. Gottmann, S. Kramer, B. Pfahringer, C. Helma, Environ. Health Perspect. 109 (2001) 509.
15. L.S. Gold, E. Zeiger, Handbook of Carcinogenicity Potency and Genotoxicity Databases, CRC Press, Cleveland, OH, 1997.
16. W.J. Egan, S.L. Morgan, Anal. Chem. 70 (1998) 2372.
17. R.L. Lipnick, Sci. Tot. Environ. 109/110 (1991) 131.
18. M.T.D. Cronin, G.D. Sinks, T.W. Schultz, in: P.S. Rainbow, S.P. Hopkins, M. Crane (Eds.), Forecasting the Environmental Fate and Effects of Chemicals, Wiley, Chichester, 2001, p. 111.
19. Y.H. Zhao, G.D. Ji, M.T.D. Cronin, J.C. Dearden, Sci. Tot. Environ. 216 (1998) 205.
20. L.A. Kirchner, R.P. Moody, E. Doyle, B. Bose, J. Jeffry, I. Chu, ATLA 25 (1997) 359.
21. M.T.D. Cronin, J.C. Dearden, G.P. Moss, G. Murray-Dickson, Eur. J. Pharm. Sci. 7 (1999) 325.
22. R.J. Scheuplein, I.H. Blank, G.J. Brauner, D.J. Macfarlane, J. Invest. Dermatol. 52 (1969) 63.
23. M.E. Johnson, D. Blankstein, R. Langer, J. Pharm. Sci. 84 (1995) 1144.
24. F.R. Burden, D.A. Winkler, Chem. Res. Toxicol. 13 (2000) 436.
25. M.T.D. Cronin, T.W. Schultz, Chem. Res. Toxicol. 14 (2001) 1284.
26. J.R. Seward, G.D. Sinks, T.W. Schultz, Aquat. Toxicol. 53 (2001) 33.
27. J.C. Dearden, in: W. Karcher, J. Devillers (Eds.), Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology, Kluwer, Dordrecht, 1990, p. 25.
28. M. Karelson, V.S. Lobanov, A.R. Katritzky, Chem. Rev. 96 (1996) 1027.
29. D.J. Livingstone, J. Chem. Inf. Comput. Sci. 40 (2000) 195.
30. QSARIS software from SciVision, see http://www.scivision.com/QSARIS.html.
31. S.C. Basak, A.T. Balaban, G.D. Grunwald, B.D. Gute, J. Chem. Inf. Comput. Sci. 40 (2000) 891.
32. H. Patel, M.T.D. Cronin, J. Chem. Inf. Comput. Sci. 41 (2001) 1228.
33. G.P. Romanelli, L.F.R. Cafferata, E.A. Castro, J. Mol. Struct. (Theochem) 504 (2000) 261.
34. D.A. Basketter, D.W. Roberts, M. Cronin, E.W. Scholes, Contact Dermatitis 27 (1992) 137.
35. D.J. Livingstone, Data Analysis for Chemists: Applications to QSAR and Chemical Product Design, Oxford University Press, Oxford, 1995.
36. J.G. Topliss, R.J. Costello, J. Med. Chem. 15 (1972) 1066.
37. J.C. Dearden, Environ. Health Perspect. 61 (1985) 203.
38. L.B. Kier, L.H. Hall, Molecular Connectivity in Structure-Activity Analysis, Wiley, Chichester, 1986.
39. J.C. Dearden, S.J.A. Bradburne, M.T.D. Cronin, P. Solanki, in: J.E. Turner, M.W. England, T.W. Schultz, N.J. Kwaak (Eds.), QSAR 88 - Proceedings of the Third International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology, USDOE, Oak Ridge, TN, 1988, p. 43.
40. M. Randic, S.C. Basak, J. Chem. Inf. Comput. Sci. 41 (2001) 614.
41. S.C. Basak, D.R. Mills, A.T. Balaban, B.D. Gute,J. Chem. Inf. Comput. Sci. 41 (2001) 671.
42. J.C. Dearden, G.M. Bresnen, Quant. Struct.-Act. Relat. 7 (1988) 133.
43. J.R. Seward, M.T.D. Cronin, T.W. Schultz, SAR QSAR Environ. Res. 13 (2001) 325.
44. O. Mekenyan, J. Ivanov, S. Karabunarliev, S.P. Bradbury, G.T. Ankley, W. Karcher, Environ. Sci. Technol. 31 (1997) 3702.
45. D.J. Livingstone, D.T. Manallack, I.V. Tetko, J. Comput.-Aided Mol. Des. 11 (1997) 135.
46. A.P. Worth, M.T.D. Cronin, Quant. Struct.-Act. Relat. 18 (1999) 229.
47. B.J. Blaauboer, M.D. Barratt, J.B. Houston, ATLA 27 (1999) 229.
48. D.M. Sanderson, C.G. Earnshaw, Hum. Exp. Toxicol. 10 (1991) 261.
49. J.C. Dearden, M.D. Barratt, R. Benigni, D.W. Bristol, R.D. Combes, M.T.D. Cronin, P.N. Judson, M.P. Payne, A.M. Richard, M. Tichy, A.P. Worth, J.J. Yourick, ATLA 25 (1997) 223.
50. A. Golbraikh, A. Tropsha, J. Mol. Graphics Mod. 20 (2002) 269.
51. G.H. Loew, H.O. Villar, I. Alkorta, Pharm. Res. 10 (1993) 475.