Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

Journal of Computational Chemistry

Volumn 33, Issue 23, 2012, Pages 1902-1906

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

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^b JACKSON STATE UNIVERSITY   (United States)

^c POLITECNICO DI MILANO   (Italy)

^d Jackson State University   (United States)

Author keywords

CORAL software; correlation balance; degradability; optimal descriptor; QSPR

Indexed keywords

AROMATIC POLLUTANTS; CORRELATION COEFFICIENT; CURRENT DATA; DEGRADABILITY; DESCRIPTORS; ENTRY SYSTEM; HYDROXYL RADICALS; MONTE CARLO OPTIMIZATION; QSPR; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; REPRODUCIBILITIES; TEST SETS;

AROMATIC COMPOUNDS; MONTE CARLO METHODS; OPTIMIZATION; RATE CONSTANTS; SOFTWARE TESTING;

ORGANIC POLLUTANTS;

HYDROXYL RADICAL; POLYCYCLIC AROMATIC HYDROCARBON;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER PROGRAM; MONTE CARLO METHOD; POLLUTANT; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ENVIRONMENTAL POLLUTANTS; HYDROXYL RADICAL; MONTE CARLO METHOD; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE;

EID: 84863981347     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23022     Document Type: Article

References (20)

1. B. Furtula, I. Gutman, J. Chemometr. 2011, 25, 87.
2. R. Todeschini, D. Ballabio, V. Consonni, A. Manganaro, A. Mauri, Anal. Chim. Acta 2009, 648, 45.
3. P. P. Roy, S. Kovarich, P. Gramatica, J. Comput. Chem. 2011, 32, 2386.
4. J. A. Castillo-Garit, Y. Marrero-Ponce, F. Torrens, García-R. Domenech, J. E. Rodríguez-Borges, QSAR Comb. Sci. 2009, 28, 1465.
5. A. Gajewicz, T. Puzyn, B. Rasulev, D. Leszczynska, J. Leszczynski, Nanosci. Nanotechnol. Asia 2011, 1, 53.
6. K. Roy, I. Mitra, Comb. Chem. High T. Scr. 2011, 14, 450.
7. G. Melagraki, A. Afantitis, Curr. Med. Chem. 2011, 18, 2612.
8. L. M. A. Mullen, P. R. Duchowicz, E. A. Castro, Chemometr. Intell Lab. 2011, 107, 269.
9. S. Van Damme, P. Bultinck, J. Mol. Struct. Theochem. 2010, 943, 83.
10. B. Hemmateenejad, S. Yousefinejad, A. R. Mehdipour, Amino Acids 2011, 40, 1169.
11. H. Kušic', B. Rasulev, D. Leszczynska, J. Leszczynski, N. Koprivanac, Chemosphere 2009, 75, 1128.
12. A. P. Toropova, A. A. Toropov, E. Benfenati, D. Leszczynska, J. Leszczynski, J. Math. Chem. 2010, 47, 959.
13. A. P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, J. Comput. Chem. 2011, 32, 2727.
14. A. P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, Cent. Eur. J. Chem. 2011, 9, 75.
15. A. P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Mol. Divers 2011, 105, 249.
16. A. A. Toropov, A. P. Toropova, A. Lombardo, A. Roncaglioni, E. Benfenati, G. Gini, Eur. J. Med. Chem. 2011, 46, 1400.
17. Available at:http://www.insilico.eu/coral/ accessed January 19, 2012.
18. A. Golbraikh, A. Tropsha, J. Mol. Graph. Model. 2002, 20, 269.
19. P. K. Ojha, I. Mitra, R. N. Das, K. Roy, Chemometr. Intell. Lab. 2011, 107, 194.
20. K. Roy, I. Mitra, S. Kar, P. K. Ojha, R. N. Das, Kabir, H., J. Chem. Inf. Model. 2012, 52, 396.