Computer-assisted methods in chemical toxicity prediction

Mini-Reviews in Medicinal Chemistry

Volumn 7, Issue 5, 2007, Pages 499-507

  Gopin Mohan, C ^a   Gandhi, Tamanna ^a   Garg, Divita ^a   Shinde, Ranajit ^a  

^a NATIONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH NIPER   (India)

Author keywords

DEREK; HazardExpert; In silico; LAZAR; MULTICASE; OncoLogic; TOPKAT; Toxicity prediction

Indexed keywords

AUTOMATED PATTERN RECOGNITION; CARCINOGENICITY; CHEMICAL STRUCTURE; COMPUTER ANALYSIS; COMPUTER PROGRAM; DRUG RESEARCH; HIGH THROUGHPUT SCREENING; IMMUNOTOXICITY; INTERMETHOD COMPARISON; KNOWLEDGE BASE; MEDICAL DECISION MAKING; MOLECULAR DOCKING; MOLECULAR MODEL; MUTAGENICITY; NEUROTOXICITY; PHYSICAL CHEMISTRY; PREDICTION; REVIEW; RISK ASSESSMENT; SENSITIVITY AND SPECIFICITY; STRUCTURAL BIOINFORMATICS; STRUCTURE ACTIVITY RELATION; TERATOGENICITY; TOXICITY TESTING; TOXICOLOGY;

COMPUTER SIMULATION; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP; TOXICITY TESTS;

EID: 34249793679     PISSN: 13895575     EISSN: None     Source Type: Journal    
DOI: 10.2174/138955707780619554     Document Type: Review

References (53)

1. Yu, H.; Adedoyin, A. Drug Discov. Today, 2003, 8, 852.
2. Nwaka, S.; Ridley, R.G. Nat. Rev. Drug Discov., 2003, 2, 919.
3. Johnson, D.E.; Bowler, P.E. Jr.; Myatt, G.J.; Wolfgang, G.H. Curr. Opin. Drug Discov. Develop., 2001, 4, 92.
4. Bugrim, A.; Nikolskaya, T.; Nikolsky, Y. Drug Discov. Today, 2004, 9, 127.
5. van de Waterbeemd, H.; Gifford, E. Nat. Rev. Drug Discov., 2003, 2(3), 192.
6. Lasser, K.E.; Allen, P.D.; Woolhandler, S.J.; Himmelstein, D.U.; Wolfe, S.M.; Bor, D.H, JAMA, 2002, 287, 2215.
7. Barlow, S.M.; Greig, J.B.; Bridges, J.W.; Carere, A.; Carpy, A.J.; Galli, C.L.; Kleiner, J.; Knudsen, I.; Koeter, H.B.; Levy, L.S.; Madsen, C.; Mayer, S.; Narbonne, J.F.; Pfannkuch, F.; Prodanchuk, M.G.; Smith, M.R.; Steinberg, P. Food Chem. Toxicol., 2002, 40, 145.
8. Davila, J.C.; Rodriguez, R.J.; Melchert, R.B.; Acosta, J.D. Annu. Rev. Pharmacol. Toxicol., 1998, 38, 63.
9. Grindon, C.; Combes, R.; Cronin, M.T.; Roberts, D.W.; Garrod, J. Altern. Lab Anim., 2006, 34(Suppl. 1), 149.
10. Greene, N. Adv. Drug Deliv. Rev., 2002, 54, 417.
11. Brigitte, S.H.; Andreas, R.; Thomas, S.H. Toxicology, 2006, 224, 156.
12. Combes, R.D.; Gaunt, I.; Balls, M. ATLA, 2004, 32, 163.
13. http://ec.europa.eu/enterprise/reach/
14. Cronin, M.T.D.; Livingstone, D.J. Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, 2004.
15. Schultz, T.W.; Cronin, M.T.D.; Walker, J.D.; Aptula, A.O. J. Mol. Struct. (Theochem.), 2003, 622, 1.
16. Schultz, T.W.; Cronin, M.T.D.; Netzeva, T.I. J. Mol. Struct. (Theochem.), 2003, 622, 23.
17. www.accelrys.com
18. Cariello, N.F.; Wilson, J.D.; Britt, B.H.; Wedd, D.J.; Burlinson, B.; Gombar, V. Mutagenesis, 2002, 17(4), 321.
19. Helma, C. Mol. Divers., 2006, 10, 147.
20. Merlot, C.; Domine, D.; Cleva, C.; Church, D.J. Drug Discov. Today, 2003, 8(13), 594.
21. www.lhasalimited.org
22. www.compudrug.com
23. www.epa.gov/oppt/greenengineering/pubs/software.html
24. Chen, Y.Z.; Ung, C.Y. J. Mol. Graph. Model., 2001, 20, 199.
25. Ji, Z.L.; Wang, Y; Yu, L.; Han, L.Y.; Zheng, C.J.; Chen, Y.Z. Toxicol. Lett., 2006, 164(2), 104.
26. Combes, R.D.; Radford, R.A. The Use of Expert Systems for Toxicity Prediction: Illustrated with Reference to the DEREK Program, Cronin, M.T.D,; Livingstone, D.J. Ed.; CRC Press, Boca Raton FL, USA, 2004; pp. 193-2031
27. Pearl, G. M.; Livingston-Carr, S.; Durham, S. K. Curr. Top. Med. Chem., 2001, 1, 247.
28. Barratt, M. D.; Rodford, R. A. Curr. Opin. Chem. Biol., 2001, 5, 383.
29. www.multicase.com.
30. Payne, M. P.; Richard, A. M.; Yourick, J. J. ATLA, 1997, 25, 223.
31. Benigni, R. Drug Discov. Today Technol., 2004, 1, 457.
32. Jorgensen, W.L.; Duffy, E.M. Bioorg. Med. Chem. Lett., 2000, 10(11), 1155.
33. www.schrodinger.com
34. Cruciani, G.; Pastor, M.; Clementi, S. In Handling Information from 3D Grid Maps for QSAR Studies. Gundertofte, K.; Jørgensen, F.E. Ed.; Kluwer Academic/Plenum Publishers 2000; pp. 73-82.
35. www.moldiscovery.com
36. Cruciani, G.; Crivori, P.; Carrupt, P.-A.; Testa, B. J. Mol. Struct. (Theochem.), 2000, 503, 17.
37. Patlewicz, G.; Rodford, R.; Walker, J.D. Environ. Toxicol. Chem., 2003, 22, 1862.
38. Lessigiarska, I.; Worth, A.P.; Netzeva, T.I. European Commission Report EUR 21559 EN, 2005, Ispra, Italy.
39. Gombar, V.K.; Enslein, K.; Hart, J.B.; Blake, B.W.; Borgstedt, H.H. Risk Anal., 1991, 11, 509.
40. Venkatapathy, R.; Moudgal, C.J.; Bruce, R.M. J. Chem. Inf. Comput. Sci., 2004, 44, 1623.
41. Benigni, R.; Giuliani, A. Bioinformatics, 2003, 19, 1194.
42. Patlewicz, G.; Rodford, R.; Walker, J.D. Environ. Toxicol. Chem., 2003, 22, 1885.
43. Benigni, R. In Prediction of Human Health Endpoints: Mutagenicity and Carcinogenicity. Cronin, M.T.D.; Livingstone, D.J. Ed.; CRC Press, Boca Raton FL, USA, 2004; pp. 173-192.
44. Contrera, J.F.; Matthews, E.J.; Benz, R.D. Regul. Toxicol. Pharmacol., 2003, 38, 243.
45. Lipinski, C.A.; Lombardo, F.; Dominy, B.W.; Feeney, P.J. Adv. Drug Deliv. Rev., 1997, 23, 3.
46. Egan, W.J.; Metz Jr. K.M.; Baldwin, J.J. J. Med. Chem., 2000, 43, 3867.
47. Norinder, U.; Haeberlein, M. Adv. Drug Deliv. Rev., 2002, 54, 291.
48. Veber, D.F.; Johnson, S.R.; Cheng, H.-Y.; Smith, B.R.; Ward, K.W.; Kopple, K.D. J. Med. Chem., 2002, 45, 2615.
49. Lipinski, C.A. J. Pharm. Toxicol. Meth., 2000, 44, 235.
50. ECETOC: (Q)SARs: Evaluation of the commercially available software for human health and environmental endpoints with respect to chemical management applications. Technical Report no. 89, 2003.
51. Steger-Hartmann, T. In Reichl, F.X.; Schwenk, M. Eds., Regulatorische Toxikologie, Springer, Berlin, 2004; pp. 97-102.
52. Zhang, L.; Sannes, K.; Shusterman, A.J.; Hansch, C. Chem. Biol. Interact., 1992, 81, 149.
53. Jaworska, J.; Nikolova-Jeliazkova, N.; Aldenberg, T. ATLA, 2005, 33, 445.