QSAR modelling toxicity toward rats of inorganic substances by means of CORAL

• Autorzy: Alla Toropova , Andrey Toropov , Emilio Benfenati , Giuseppina Gini
• Języki publikacji: EN

Abstrakty

EN

CORAL (‘CORrelation And Logic’) is freeware available on the Internet www.insilico.eu/coral The aim of this program is to establish a correlation between an endpoint and descriptors calculated with a simplified molecular input line entry system (SMILES). Three models calculated by CORAL for toxicity towards rat (-pLD50) of inorganic substances (three random splits) have shown that CORAL could be a good tool to model this endpoint. The average statistical characteristics for the CORAL models are the following: n=38, r2=0.8461, q2=0.8298, s=0.273, F=198 (subtraining set); n=37, r2=0.8144, s=0.322, F=154 (calibration set); and n=10, r2=0.8004, Rm (test)2 =0.7815, s=0.240, F=32 (validation set). [...]

Słowa kluczowe

EN

QSAR; SMILES; Inorganic substance; Rat toxicity; Balance of correlation

• Czasopismo: Open Chemistry
• Rocznik: 2011
• Tom: 9
• Numer: 1
• Strony: 75-85

Daty

wydano

2011-02-01

online

2010-12-16

Twórcy

autor

Alla Toropova

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

autor

Andrey Toropov

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy,

autor

Emilio Benfenati

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

autor

Giuseppina Gini

• Departmen of Electronics and Information, Polytechnic Institute of Milan, 20133, Milan, Italy

Bibliografia

• [1] G. Melagraki, A. Afantitis, H. Sarimveis, P.A. Koutentis, G. Kollias, O. Igglessi-Markopoulou, Mol. Divers 13, 301 (2009) http://dx.doi.org/10.1007/s11030-009-9115-2[Crossref]
• [2] G. Melagraki, A. Afantitis, O. Igglessi-Markopoulou, A. Detsi, M. Koufaki, C. Kontogiorgis, D.J. Hadjipavlou-Litina, Eur. J. Med. Chem. 44, 3020 (2009) http://dx.doi.org/10.1016/j.ejmech.2008.12.027[Crossref]
• [3] A. Afantitis, G. Melagraki, H. Sarimveis, P.A. Koutentis, J. Markopoulos, O. Igglessi-Markopoulou, QSAR and Comb. Sci. 27, 432 (2008) http://dx.doi.org/10.1002/qsar.200730083[Crossref]
• [4] E. Vicente, P.R. Duchowicz, E.A. Castro, A. Monge, J. Mol. Graphics Model. 28, 28 (2009) http://dx.doi.org/10.1016/j.jmgm.2009.03.004[Crossref]
• [5] P.R. Duchowicz, A. Talevi, L.E. Bruno-Blanch, E.A. Castro, Bioorg. Med. Chem. 16, 7944 (2008) http://dx.doi.org/10.1016/j.bmc.2008.07.067[Crossref]
• [6] P.R. Duchowicz, E.A. Castro, Int. J. Mol. Sci. 10, 2558 (2009) http://dx.doi.org/10.3390/ijms10062558[Crossref]
• [7] T. Puzyn, A. Mostrag, J. Falandysz, Y. Kholod, J. Leszczynski, J. Hazard. Mater. 170, 1014 (2009) http://dx.doi.org/10.1016/j.jhazmat.2009.05.079[Crossref]
• [8] F. Torrens, G. Castellano, Stud. Comput. Intell. 205, 243 (2007) http://dx.doi.org/10.1007/978-3-642-01536-6_11[Crossref]
• [9] F. Torrens, G. Castellano, SAR QSAR Environ. Res. 19, 643 (2008) http://dx.doi.org/10.1080/10629360802551000[Crossref]
• [10] G. Fath-Tabar, B. Furtula, I. Gutman, J. Math. Chem. 47, 477 (2009) http://dx.doi.org/10.1007/s10910-009-9584-7[Crossref]
• [11] I. Gutman, B. Furtula, M. Petrović, J. Math. Chem. 46, 522 (2009) http://dx.doi.org/10.1007/s10910-008-9476-2[Crossref]
• [12] S.P. Niculescu, M.A. Lewis, J. Tigner, SAR QSAR Environ. Res. 19, 735 (2008) http://dx.doi.org/10.1080/10629360802550556[Crossref]
• [13] L. Mu, C. Feng, H. He, MATCH Commun. Math. Comput. Chem. 58, 591 (2007)
• [14] A.A. Toropov, A.P. Toropova, E. Benfenati, Cent. Eur. J. Chem. 7, 846 (2009) http://dx.doi.org/10.2478/s11532-009-0095-y[Crossref]
• [15] A.A. Toropov, A.P. Toropova, E. Benfenati, J. Math. Chem. 46, 1060 (2009) http://dx.doi.org/10.1007/s10910-008-9491-3[Crossref]
• [16] D. Weininger, J. Chem. Inf. Comput. Sci. 28, 31 (1988) [Crossref]
• [17] D. Weininger, A. Weininger, J.L. Weininger, J. Chem. Inf. Comput. Sci. 29, 97 (1989) [Crossref]
• [18] D. Weininger, J. Chem. Inf. Comput. Sci. 30, 237 (1990) [Crossref]
• [19] ACD/ChemSketch Freeware, version 11.00 (Advanced Chemistry Development, Inc., Toronto, ON, Canada, 2007) www.acdlabs.com
• [20] A.A. Toropov, A.P. Toropova, D.V. Mukhamedzhanova, I. Gutman, Indian J. Chem. 44A, 1545 (2005)
• [21] A. Toropov, K. Nesmerak, I. Raska Jr, K. Waisser, K. Palat, Comput. Biol. Chem. 30, 434 (2006) http://dx.doi.org/10.1016/j.compbiolchem.2006.09.003[Crossref]
• [22] A.A. Toropov, E. Benfenati, Comput. Biol. Chem. 31, 57 (2007) http://dx.doi.org/10.1016/j.compbiolchem.2007.01.003[Crossref]
• [23] K. Roy, A. Toropov, I. Raska Jr. QSAR Comb. Sci. 26, 460 (2007) http://dx.doi.org/10.1002/qsar.200630072[Crossref]
• [24] A.A. Toropov, E. Benfenati, Curr. Drug. Dis. Technol. 4, 77 (2007) http://dx.doi.org/10.2174/157016307781483432[Crossref]
• [25] A.A. Toropov, A.P. Toropova, I. Raska Jr., Eur. J. Med. Chem. 43, 714 (2008) http://dx.doi.org/10.1016/j.ejmech.2007.05.007[Crossref]
• [26] A.A. Toropov, B.F. Rasulev, D. Leszczynska, J. Leszczynski, Chem. Phys. Lett. 457, 332 (2008) http://dx.doi.org/10.1016/j.cplett.2008.04.013[Crossref]
• [27] A.A. Toropov, A.P. Toropova, E. Benfenati, A. Manganaro, Mol. Divers 13, 367 (2009) http://dx.doi.org/10.1007/s11030-009-9113-4[Crossref]
• [28] A.A. Toropov, A.P. Toropova, E. Benfenati, Eur. J. Med. Chem. 44, 2544 (2009) http://dx.doi.org/10.1016/j.ejmech.2009.01.023[Crossref]
• [29] A.A. Toropov, A.P. Toropova, E. Benfenati, Int. J. Mol. Sci. 10, 3106 (2009) http://dx.doi.org/10.3390/ijms10073106[Crossref]
• [30] A.A. Toropov, A.P. Toropova, E. Benfenati, Chem. Biol. Drug Des. 73, 515 (2009) http://dx.doi.org/10.1111/j.1747-0285.2009.00802.x[Crossref]
• [31] A.A. Toropov, A.P. Toropova, E. Benfenati, Chem. Biol. Drug Des. 73, 482 (2009) http://dx.doi.org/10.1111/j.1747-0285.2009.00798.x[Crossref]
• [32] A.A. Toropov, A.P. Toropova, E. Benfenati, Chem. Biol. Drug Des. 73, 301 (2009) http://dx.doi.org/10.1111/j.1747-0285.2009.00778.x[Crossref]
• [33] A.A. Toropov, A.P. Toropova, E. Benfenati, D. Leszczynska, J. Leszczynski, J. Comput. Chem. 31, 381 (2010)
• [34] A.A. Toropov, A.P. Toropova, E. Benfenati, D. Leszczynska, J. Leszczynski, J. Math. Chem. 47, 647 (2010) http://dx.doi.org/10.1007/s10910-009-9593-6[Crossref]
• [35] A.A. Toropov, A.P. Toropova, E. Benfenati, D. Leszczynska, J. Leszczynski, J. Math. Chem. 47, 355 (2010) http://dx.doi.org/10.1007/s10910-009-9574-9[Crossref]
• [36] A.A. Toropov, B.F. Rasulev, J. Leszczynski, Bioorg. Med. Chem. 16, 5999 (2008) http://dx.doi.org/10.1016/j.bmc.2008.04.055[Crossref]
• [37] A.P. Toropova, A.A. Toropov, E. Benfenati, D. Leszczynska, J. Leszczynski, J. Math. Chem. 2010 (In press)
• [38] A.P. Toropova, A.A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Mol. Divers. 2010 (In press)
• [39] A. Golbraikh, A. Tropsha, J. Mol. Graphics Model. 20, 269 (2002) http://dx.doi.org/10.1016/S1093-3263(01)00123-1[Crossref]
• [40] P.P. Roy, K. Roy, QSAR Comb. Sci. 27, 302 (2008) http://dx.doi.org/10.1002/qsar.200710043[Crossref]
• [41] P. Mazzatorta, M.D. Estevez, M. Coulet, B. Schilter, J. Chem. Inform. Model. 48, 1949 (2008) http://dx.doi.org/10.1021/ci8001974[Crossref]
• [42] V.E. Kuz’min, E.N. Muratov, A.G. Artemenko, L. Gorb, M. Qasim, J. Leszczynski, Chemosphere 72, 1373 (2008) http://dx.doi.org/10.1016/j.chemosphere.2008.04.045[Crossref]
• [43] A.P. Freidig, S. Dekkers, M. Verwei, E. Zvinavashe, J.G.M. Bessems, J.J.M. van de Sandt, Toxicol. Lett. 170, 214 (2007) http://dx.doi.org/10.1016/j.toxlet.2007.03.008[Crossref]

Identyfikatory

DOI

10.2478/s11532-010-0116-x