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Articles

Vol. 2 No. 3 (2011): July – September 2011

Validation of QSAR Models - Strategies and Importance

DOI
https://doi.org/10.37285/ijddd.2.3.1
Submitted
December 9, 2024
Published
2011-05-15

Abstract

Quantitative Structure-Activity Relationship (QSAR) is based on the hypothesis that changes in molecular structure reflect changes in the observed response or biological activity. The success of any quantitative structure–activity relationship model depends on the accuracy of the input data, selection of appropriate descriptors, statistical tools and the validation of the developed model. Validation is a crucial aspect of QSAR modeling. Validation is the process by which the reliability and significance of a procedure are established for a specific purpose. Hence in this review we focus on the importance of validation of QSAR models and different methods of validation.

References

  1. [1] Von, P.C.; Kuhne, R.; Ebert, R.U.; Altenburger, R.; Liess, M.; Schuurmann, G. Chem. Res. Toxicol. 2005, 18, 536 -555.
  2. [2] Http://europa.eu.int/comm/ enterprise/reach/overview.htm
  3. [3] Combes, R.; Balls, M.; Bansil, L. ATLA. 1991, 30, 365 -406.
  4. [4] Seidel, J.K.; Schaper, K.J. Chemical structure and biological activity, Verlag Chemie Weinheim: New York, 1979, 1-11.
  5. [5] Hansch, C. In Comprehensive Medicinal Chemistry, Ramsden, C. A. Ed.; Pergamon Press: New York, 1990; Vol. 4, pp 5-8.
  6. [6] Livingstone, D.J. Predicting Chemical Toxicity and Fate. CRC Press LLC: Boca Raton, FL, 2004, 151-170.
  7. [7] Winkler, D.A. Briefing Bioinformat. 2002, 3, 73-86.
  8. [8] Albuquerque, M.G.; Hopfinger, A.J.; Barreiro, E.J.; De Alencastro, R.B. J. Chem. Inf. Comput. Sci. 1998, 38,925-938.
  9. [9] Santos-Filho, O.; Hopfinger, A.; J. Comput-Aided Mol. Des. 2001, 15, 1-12.
  10. [10] Ravi, M.; Hopfinger, A.; Hormann, R.; Dinan, L. J. Chem. Inf. Comput. Sci. 2001, 41, 1587-1604.
  11. [11] Krasowski, X. Hong, A. Hopfinger, N. Harrison. J. Med. Chem. 45 (2002) 3210-3221.
  12. [12] Hong, M. X.; Hopfinger, A. J. Chem. Inf. Comput. Sci. 2003, 43, 324-336.
  13. [13] Tetko, I.V.; Sushko, I.; Pandey, A.K.; Zhu, H.; Tropsha, A.; Papa, E.; Oberg, T.; Todeschini, R.; Fourches, D.; Varnek, A. J. Chem. Inf. Model. 2008, 48, 1733-1738.
  14. [14] Golbraikh, A.; Tropsha, A. J. Mol. Graphics Mod. 2002, 20, 269-276.
  15. [15] Tropsha, A.; Gramatica, P.; Gombar, V.K. QSAR Comb. Sci. 2003, 22, 69-77.
  16. [16] Tong, W.; Xie, Q.; Hong, H.; Shi, L.; Fang, H.; Perkins,R. Environ. Health Perspect. 2004, 112, 1249-1253.
  17. [17] Aptula, A.O.; Jeliazkova, N.G.; Schultz, T.W.; Cronin,M. T.D. QSAR Comb.Sci. 2005, 24, 385-390.
  18. [18] He, L.; Jurs, P.C. J. Mol. Graphics Mod. 2005, 23, 503-523.
  19. [19] Ghafourian, T.; Cronin, M.T.D. SAR QSAR Environ. Res. 2005, 16, 171-190.
  20. [20] Roy, K.; Leonard, J.T. QSAR Comb. Sci. 2006, 25, 235-251.
  21. [21] Kolossov, E.; Stanforth, R. SAR and QSAR Environ. Res. 2007, 18, 89-100.
  22. [22] Roy, P.P.; Roy, K. QSAR Comb. Sci. 2008, 27, 302-313.
  23. [23] Walker, J.D.; Jawrska, J.; Comber, J.H.I.; Schultz, T.W.; Dearden, J.C. Environ. Toxicol. Chem. 2003, 22, 1653-1665.
  24. [24] Roy, P.P.; Leonard, J.T.; Roy, K. Chemom. Intell. Lab. Sys. 2008, 90, 31-42.
  25. [25] Tong, W.; Hong, H.; Xie, Q.; Shi, L.; Fang, H.; Perkins,R.Curr. Comput. Aided Drug Des. 2005, 1, 195-205.
  26. [26] He, L.; Jurs, P.C. J. Mol. Graph. Mod. 2005, 23, 503-523.
  27. [27] Ghafourian, T.; Cronin, M.T.D. SAR QSAR Environ. Res. 2005, 16, 171-190.
  28. [28] Balls, M. ; Blaauboer, B.J. ; Fentem, J.H. ATLA. 1995, 23, 129-147.
  29. [29] McKinney, J.D.; Richard, A.; Waller, C.; Newman, M.C.; Gerberick, F. Toxicol. Sci. 2000, 56, 8-17.
  30. [30] Tong, W.; Welsh, W.J.; Shi, L.; Fang, H.; Perkins, R. Environ. Toxicol. Chem. 2003, 22, 1680-1695.
  31. [31] Worth, A.P.; Cronin, M.T.D. ATLA. 2004, 32, 703-706.
  32. [32] Cronin, M.T.D.; Jaworska, J.S.; Walker, J.D.; Comber,M H.I. Watts, C.D.; Worth, A.P. Environ. Health Perspect. 2003, 111, 1391-1401.
  33. [33] M.T.D. Cronin, J.S. Jaworska, J.D. Walker, M.H.I. Comber, C.D. Watts, A.P. Worth. Environ. Health Persp. 111 (2003) 1376-1390.
  34. [34] Worth, A.P.; Leeuwen, C.J.; Hartung, T. SAR QSAR Environ. Res. 15 (2004) 331-343.
  35. [35] A.P. Worth, T. Hartung, C.J. Leeuwen. SAR QSAR Environ. Res. 15 (2004) 345-358
  36. [36] A.R. Leach. Molecular modeling: Principles and applications. Pearson Education Ltd. Harlow, England, 2001.
  37. [37] Shao, J. J. Am. Stat. Assoc. 1993, 88, 486-494.
  38. [38] Besal, E. J. Math. Chem. 2001, 29, 191-195.
  39. [39] Wold, S.; Ericksson, L. Partial least squares projections to latent structures (PLS) in chemistry. In Encyclopedia of computationalchemistry, Ragu & Schleyer, P. (ed.), John Wiley & Sons, Chichester, 1998, Vol. 3, 2006–2021.
  40. [40] Yasri, A.; Hartsough, D. J. Chem. Inf. Comput. Sci. 2001, 41, 1218-1227.
  41. [41] Schneider, G.; Wrede, P. Prog. Biophys. Mol. Biol. 1998, 70, 175–222.
  42. [42] Gironbs, X.; Gallegos, A.; Ramon, C.D. J. Chem Inf Comput. Sci. 2000, 46, 1400-1407.
  43. [43] Bordhs, B.; Kijmives, T.; Szant, Z.; Lopata, A. J. Agric. Food Chem. 2000, 48, 926-931.
  44. [44] Fan, Y.; Shi, L.M.; Kohn, K. W.; Pommier, Y.; Weinstein, J.N. J. Med. Chem. 2001, 44, 3254-3263.
  45. [45] Randic, M.; Basak, S.C. J. Chem. Inf. Comput.Sci. 2000, 40, 899-902.
  46. [46] Suzuki, T.; Ide, K.; Ishida, M.; Shapiro, S. J. Chem. Inf. Comput. Sci. 2001, 41, 718-726.
  47. [47] Recanatini, M.; Cavalli, A.; Belluti, F.; Piazzi, L.; Rarnpa, A.; Bisi, A.; Gobbi, S.; Valenti, P.; Andrisano, V. ; Bartolini, M.; Cavrini, V. J. Med. Chem. 2000, 43, 2007-2018.
  48. [48] Morbn, J. A.; Campillo, M.; Perez, V.; Unzeta, M.; Pardo,L. J. Med. Chem. 2000, 43, 1684-1691.
  49. [49] Kubinyi, H.; Hamprecht, F.A.; Mietzner, T. J. Med. Chem. 1998, 41, 2553-2564.
  50. [50] Guha, R.; Jurs, P.C. J. Chem. Inf. Model. 2005, 45, 65-73.
  51. [51] Novellino, E.; Fattorusso, C.; Greco, G. Pharm. Acta Helv. 1995, 70, 149-154.
  52. [52] Norinder, U. J. Chemom. 1996, 10, 95-105.
  53. [53] Zefirov, N.S.; Palyulin, V.A. J. Chem. Inf.Comput. Sci. 2001, 41, 1022-1027.
  54. [54] Sachs, L. Applied Statistics: A Handbook of Techniques, Springer-Verlag, BerlirdNew York, 1984.
  55. [55] Roy, K. Expert Opin. Drug Discov. 2007, 2, 1567-1577.
  56. [56] Hawkins, D.M.; Basak, S.C.; Mills, D. J. Chem. Inf.Comput. Sci. 2003, 43, 579-586.
  57. [57] Hawkins, D.M. J. Chem. Inf. Comput. Sci. 2004, 44, 1-12.
  58. [58] Roy, K.; Paul, S. QSAR Comb. Sci. 2008, 28, 406-425.
  59. [59] Atkinson, A.C. Plots, Transformations and Regression. Clarendon Press, Oxford, UK (1985).
  60. [60] Jaworska, J.; Nikolovzjeliazkova, N.; Aldenberg, T. Altern. Lab. Anim. 2005, 33, 445-459.
  61. [61] Stanforth, R.W.; Kolossov, E.; Mirkin, B. QSAR Comb. Sci. 2007, 26, 837–844.
  62. [62] Kubinyi, H. A general view on similarity and QSAR studies. In: Computer-Assisted
  63. [63] Lead Finding and Optimization, van de Waterbeemd H, Testa B, Folkers G (Eds), VHChA and VCH, Basel, Weinheim. 1997, 9-28.
  64. [64] Kubinyi, H.; Hamprecht, F.A.; Mietzner, T. J. Med. Chem. 1998, 41, 2553-2564.
  65. [65] Ravichandran, V.; Shalini, S.; Sundram, K.M.; Dhanaraj, S.A. Eurp. J. Med. Chem. 2010, 45, 2791-2797.
  66. [66] Roy, P.P.; Paul, S.; Indrani, M.; Roy, K. Molecules. 2009, 14, 1660-1701.

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