CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats

Journal of Computational Chemistry

Volumn 32, Issue 12, 2011, Pages 2727-2733

  Toropova, A P ^a   Toropov, A A ^a   Benfenati, E ^a   Gini, G ^b   Leszczynska, D ^c   Leszczynski, J ^d  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^b POLITECNICO DI MILANO   (Italy)

^c Jackson State University   (United States)

^d JACKSON STATE UNIVERSITY   (United States)

Author keywords

balance of correlations; oral rat toxicity; QSAR; SMILES

Indexed keywords

BALANCE OF CORRELATIONS; DESCRIPTORS; ENTRY SYSTEM; LETHAL DOSE; MODELING PROCESS; ORAL EXPOSURE; ORAL RAT TOXICITY; QSAR; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; ROOT MEAN SQUARE ERRORS; SMILES; STATISTICAL CHARACTERISTICS; STRUCTURE PROPERTY; TEST SETS;

ALGEBRA; BOND STRENGTH (CHEMICAL); CHEMICAL ELEMENTS; RATS; TOXICITY;

COMPUTATIONAL CHEMISTRY;

ORGANIC COMPOUND;

ANIMAL; ARTICLE; BIOLOGICAL MODEL; COMPUTER PROGRAM; DRUG TOXICITY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RAT;

ANIMALS; DRUG TOXICITY; MODELS, BIOLOGICAL; ORGANIC CHEMICALS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RATS; SOFTWARE;

EID: 79959742537     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21848     Document Type: Article

References (39)

1. Vicente, E.,;, Duchowicz, P. R.,;, Benítez, D.,;, Castro, E. A.,;, Cerecetto, H.,;, González, M.,;, Monge, A., Bioorg Med Chem Lett 2010, 20, 4831.
2. Kar, S.,;, Roy, K., J Hazard Mater 2010, 177, 344.
3. Ojha, P. K.,;, Roy, K., Eur J Med Chem 2010, 45, 4645.
4. Afantitis, A.,;, Melagraki, G.,;, Sarimveis, H.,;, Igglessi-Markopoulou, O.,;, Kollias, G., Eur J Med Chem 2009, 44, 877.
5. Zhou, B.,;, Gutman, I.,;, Furtula, B.,;, Du, Z., Chem Phys Lett 2009, 482, 153.
6. Castillo-Garit, J. A.,;, Vega, M. C.,;, Rolon, M.,;, Marrero-Ponce, Y.,;, Kouznetsov, V. V.,;, Torres, D. F. A.,;, Gõmez-Barrio, A.,;, Bello, A. A.,;, Montero, A.,;, Torrens, F.,;, Pérez-Giménez, F., Eur J Pharmcol Sci 2010, 39, 30.
7. Prado-Prado, F. J.,;, García-Mera, X.,;, González- Díaz, H., Bioorg Med Chem 2010, 18, 2225.
8. Hemmateenejad, B.,;, Elyasi, M., Anal Chim Acta 2009, 646, 30.
9. Pérez, M. A. C.,;, Sanz, M. B.,;, Torres, L. R.,;, Ãvalos, R. G.,;, González, M. P.,;, González Díaz, H., Eur J Med Chem 2004, 39, 905.
10. Hemmateenejad, B.,;, Emami, L.,;, Sharghi, H., Spectrochim Acta A 2010, 75, 340.
11. Van Damme, S.,;, Bultinck, P., J Mol Struct (THEOCHEM) 2010, 943, 83.
12. Toropova, A. P.,;, Toropov, A. A.,;, Gonella Diaza, R.,;, Benfenati, E.,;, Gini, G., Cent Eur J Chem 2011, 9, 165.
13. Toropova, A. P.,;, Toropov, A. A.,;, Benfenati, E.,;, Gini, G., Chemom Intell Lab 2011, 105, 215.
14. Doweyko, A. M., J Comput Aided Mol Des 2004, 18, 587.
15. Doweyko, A. M., J Comput Aided Mol Des 2008, 22, 81.
16. Johnson, S. R., J Chem Inf Model 2008, 48, 25.
17. Gramatica, P.,;, Giani, E.,;, Papa, E., J Mol Graph Model 2007, 25, 755.
18. Basak, S. C.,;, Mills, D.,;, Hawkins, D. M.,;, Kraker, J. J., (2009) Chem Biodivers 2009, 6, 487.
19. Benigni, R.,;, Giuliani, A., Bioinformatics 2003, 19, 1194.
20. Tilaoui, L.,;, Schilter, B.,;, Tran, L.-A.,;, Mazzatorta, P.,;, Grigorov, M., QSAR Comb Sci 2007, 26, 102.
21. Roy, K., Ghosh, G., Mol Simul 2009, 35, 648.
22. Fratev, F.,;, Piparo, E. L.,;, Benfenati, E.,;, Mihaylova, E., SAR QSAR Environ Res 2007, 18, 675.
23. Valerio, L. G., Jr.,;, Arvidson, K. B.,;, Busta, E.,;, Minnier, B. L.,;, Kruhlak, N. L.,;, Benz, D. R., Mol Nutr Food Res 2010, 54, 186.
24. Kar, S.,;, Hardingb, A. P.,;, Roy, K.,;, Popelier, P. L. A., SAR QSAR Environ Res 2010, 21, 149.
25. Venkatapathy, R.,;, Wang, C. Y.,;, Bruce R. M.,;, Moudgal, C., Toxicol Appl Pharmacol 2009, 234, 209.
26. Massarelli, I.,;, Imbriani, M.,;, Coi, A.,;, Saraceno, M.,;, Carli, N.,;, Bianucci, A. M., Eur J Med Chem 2009, 44, 3658.
27. Zvinavashe, E.,;, Du, T.,;, Griff, T.,;, Berg, H. H. J. V. D.,;, Soffers, A. E. M. F.,;, Vervoort, J.,;, Murk, A. J.,;, Rietjens, I. M. C. M., Chemosphere, 2009, 75, 1531.
28. Zvinavashe, E.,;, Van Den Berg, H.,;, Soffers, A. E. M. F.,;, Vervoort, J.,;, Freidig, A.,;, Murk, A. J.,;, Rietjens, I. M. C. M., Chem Res Toxicol 2008, 21, 739.
29. U.S. National Library of Medicine, 2010. Available at:, Accessed on March 17, 2011
30. CORAL software, 2010. Available at:, Accessed on March 17, 2011.
31. Toropova, A. P.,;, Toropov, A. A.,;, Lombardo, A.,;, Roncaglioni, A.,;, Benfenati, E.,;, Gini, G., Eur J Med Chem 2010, 45, 4399.
32. Toropov, A. A.,;, Rasulev, B. F.,;, Leszczynski, J., Bioorg Med Chem 2008, 16, 5999.
33. Toropov, A. A.,;, Toropova, A. P.,;, Benfenati, E., Mol Divers 2010, 14, 821.
34. Toropov, A. A.,;, Toropova, A. P.,;, Benfenati, E.,;, Leszczynska, D.,;, Leszczynski, J., J Comput Chem 2010, 31, 381.
35. Toropov, A. A.,;, Toropova, A. P.,;, Raska, I.,;, Benfenati, E., Eur J Med Chem 2010, 45, 1639.
36. Toropov, A. A.,;, Toropova, A. P.,;, Benfenati, E., Mol Divers 2010, 14, 183.
37. Toropov, A. A.,;, Toropova, A. P.,;, Benfenati, E., Eur J Med Chem 2010, 45, 3581.
38. Roy, P. P.,;, Roy, K., QSAR Comb Sci 2008, 27, 302.
39. Mitra, I.,;, Saha, A.,;, Roy, K., Mol Simul 2010, 36, 1067.