CORAL: Monte Carlo method as a tool for the prediction of the bioconcentration factor of industrial pollutants

Molecular Informatics

Volumn 32, Issue 2, 2013, Pages 145-154

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

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^b Teleca OOO ^*  (Russian Federation)

^c POLITECNICO DI MILANO   (Italy)

^d Jackson State University   (United States)

^e JACKSON STATE UNIVERSITY   (United States)

Author keywords

Bioconcentration factor; CORAL software; Molecular graph; QSAR; SMILES

Indexed keywords

BIOACCUMULATION; COMPUTATIONAL CHEMISTRY;

BIO-CONCENTRATION FACTORS; CORAL SOFTWARE; INDUSTRIAL POLLUTANTS; MOLECULAR GRAPHS; MONTECARLO METHODS; ORGANIC SUBSTANCES; QSAR; QSAR MODELING; SMILES; VALIDATION SETS;

MONTE CARLO METHODS;

ACENAPHTHYLENE;

ALGORITHM; ARTICLE; BIOACCUMULATION; CALIBRATION; CHEMICAL STRUCTURE; FISH; HYBRID; MONTE CARLO METHOD; NONHUMAN; POLLUTANT; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; VALIDATION PROCESS;

EID: 84874065843     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201200069     Document Type: Article

References (34)

1. J. T. Leonard, K. Roy, Eur. J. Med. Chem. 2008, 43, 81-92.
2. P. P. Roy, K. Roy, QSAR Comb. Sci. 2008, 27, 302-313.
3. G. Melagraki, A. Afantitis, H. Sarimveis, P. A. Koutentis, G. Kollias, O. Igglessi-Markopoulou, Mol. Divers. 2009, 13, 301-311.
4. A. Afantitis, G. Melagraki, H. Sarimveis, P. A. Koutentis, J. Markopoulos, O. Igglessi-Markopoulou, QSAR Comb. Sci. 2008, 27, 432-436.
5. E. Vicente, P. R. Duchowicz, E. A. Castro, A. Monge, J. Mol. Graphics. Model. 2009, 28, 28-36.
6. P. R. Duchowicz, E. A. Castro, Int. J. Mol. Sci. 2009, 10, 2558-2577.
7. B. Furtula, I. Gutman, J. Chemometr. 2011, 25, 87-91.
8. J. García, P. R. Duchowicz, M. F. Rozas, J. A. Caram, M. V. Mirífico, F. M. Fernández, E. A. Castro, J. Mol. Graph. Model. 2011, 31, 10-19.
9. L. M.A. Mullen, P. R. Duchowicz, E. A. Castro, Chemometr. Intell. Lab. 2011, 107, 269-275.
10. A. A. Toropov, A. P. Toropova, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Anti-Cancer Agents Med. Chem. 2011, 11, 974-982.
11. E. Benfenati, A. A. Toropov, A. P. Toropova, A. Manganaro, R. Gonella Diaza, Chem. Biol. Drug Des. 2011, 77, 471-476.
12. D. Weininger, J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
13. A. A. Toropov, A. P. Toropova, S. E. Martyanov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Chemometr. Intell. Lab. 2011, 109, 94-100.
14. A. P. Toropova, A. A. Toropova, S. E. Martyanov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Chemometr. Intell. Lab. 2012, 110, 177-181.
15. X. Lu, S. Tao, H. Hu, R. W. Dawson, Chemosphere 2000, 41, 1675-1688.
16. A. A. Toropov, A. P. Toropova, A. Lombardo, A. Roncaglioni, E. Benfenati, G. Gini, Eur. J. Med. Chem. 2011, 46, 1400-1403.
17. A. P. Toropova, A. A. Toropov, A. Lombardo, A. Roncaglioni, E. Benfenati, G. Gini, Eur. J. Med. Chem. 2010, 45, 4399-4402.
18. A. A. Toropov, A. P. Toropova, E. Benfenati, Eur. J. Med. Chem. 2009, 44, 2544-2551.
19. US National Medicinal library, http://toxnet.nlm.nih.gov/, accessed December 2011.
20. ACD/ChemSketch Freeware, Version 11.00, Advanced Chemistry Development, Inc., Toronto, ON, Canada, www.acdlabs.com, 2007, accessed February 2009
21. A. A. Toropov, A. P. Toropova, J. Mol. Struct. (THEOCHEM) 2003, 637, 1-10.
22. A. A. Toropov, A. P. Toropova, J. Mol. Struct. (THEOCHEM) 2002, 578, 129-134.
23. A. P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, J. Comput. Chem. 2011, 32, 2727-2733.
24. The CORAL software, http://www.insilico.eu/coral/, accessed January, 2012
25. A. Golbraikh, A. Tropsha, J. Mol. Graph. Model. 2002, 20, 269-276.
26. P. K. Ojha, I. Mitra, R. N. Das, K. Roy, Chemometr. Intell. Lab. 2011, 107, 194-205.
27. Organization for Economic Co-operation and Development http://www.oecd.org/dataoecd/55/35/38130292.pdf, accessed February 2012
28. V. K. Sahu, R. K. Singh, Clean Soil, Air, Water 2009, 37, 850-857.
29. S. H. Jackson, C. E. Cowan-Ellsberry, G. Thomas, J. Agric. Food Chem. 2009, 57, 958-967.
30. S. Dimitrov, N. Dimitrova, T. Parkerton, M. Comber, M. Bonnell, O. Mekenyan, SAR QSAR Environ. Res. 2005, 16, 531-554.
31. A. Lombardo, A. Roncaglioni, E. Boriani, C. Milan, E. Benfenati, Chem. Centr. J. 2010, 4 (SUPPL. 1), S1 (http://www.journal.chemistrycentral.com/ content/4/S1/S1).
32. J. C. Garro Martinez, P. R. Duchowicz, M. R. Estrada, G. N. Zamarbide, E. A. Castro, Int. J. Mol. Sci. 2011, 12, 9354-9368.
33. E. Ibezim, P. R. Duchowicz, E. V. Ortiz, E. A. Castro, Chemometr. Intell. Lab. 2012, 110, 81-88.
34. A. A. Toropov, A. P. Toropova, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Anti-Cancer Agents Med. Chem. 2012, 12, 807-817.