Application of the Monte Carlo method for building up models for octanol-water partition coefficient of platinum complexes

Chemical Physics Letters

Volumn 701, Issue , 2018, Pages 137-146

  Toropov, Andrey A ^a   Toropova, Alla P ^a  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

Author keywords

Index of ideality of correlation; Monte Carlo method; Octanol water partition coefficient; Pt(II) and Pt(IV) complexes; QSPR

Indexed keywords

ALCOHOLS; MONTE CARLO METHODS;

CORAL SOFTWARES; MOLECULAR FEATURE; OCTANOL/WATER PARTITION COEFFICIENT; PLATINUM COMPLEXES; PREDICTIVE MODELING; QSPR; VALIDATION SETS;

PLATINUM COMPOUNDS;

EID: 85046372197     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2018.04.012     Document Type: Article

References (37)

1. Tetko, I.V., Varbanov, H.P., Galanski, M., Talmaciu, M., Platts, J.A., Ravera, M., Gabano, E., J. Inorg. Biochem., 156, 2016, 1.
2. Theile, D., Molecules, 22, 2017, 382.
3. Sarmah, P., Deka, R.C., J. Comput. Aided Mol. Des., 23, 2009, 343.
4. Platts, J.A., Oldfield, S.P., Reif, M.M., Palmucci, A., Gabano, E., Osella, D., J. Inorg. Biochem., 100, 2006, 1199.
5. Tetko, I.V., Jaroszewicz, I., Platts, J.A., Kuduk-Jaworska, J., J. Inorg. Biochem., 102, 2008, 1424.
6. Oszwałdowski, S., Timerbaev, A.R., J. Chromatogr. A, 1146, 2007, 258.
7. Toropov, A.A., Toropova, A.P., Benfenati, E., J. Math. Chem., 46, 2009, 1060.
8. Sharma, N., Ethiraj, K.R., Yadav, M., Anuraj Nayarisseri, S., Chaurasiya, M., Vankudavath, R.N., Rajender Rao, K., Curr. Top. Med. Chem., 12, 2012, 1763.
9. Korinth, G., Wellner, T., Schaller, K.H., Drexler, H., Toxicol. Lett., 215, 2012, 49.
10. Supek, F., Ramljak, T.S., Marjanović M., Buljubašić M., Kragol, G., Ilić N., Šmuc, T., Zahradka, D., Mlinarić-Majerski, K., Kralj, M., Eur. J. Med. Chem., 46, 2011, 3444.
11. Stigliani, M., Haghi, M., Russo, P., Young, P.M., Traini, D., Eur. J. Pharm. Sci., 83, 2016, 45.
12. Tsopelas, F., Giaginis, C., Tsantili-Kakoulidou, A., Expert Opin. Drug Discov., 12, 2017, 885.
13. Yerramsetty, K.M., Neely, B.J., Gasem, K.A.M., Fluid Phase Equilib., 332, 2012, 85.
14. Toropov, A.A., Toropova, A.P., Cappelli, C.I., Benfenati, E., Fluid Phase Equilib., 397, 2015, 44.
15. Zhao, J., Hua, W., Xu, G., Gou, S., J. Inorg. Biochem., 176, 2017, 175.
16. Zhao, J., Wang, D., Xu, G., Gou, S., J. Inorg. Biochem., 175, 2017, 20.
17. Höfer, D., Varbanov, H.P., Hejl, M., Jakupec, M.A., Roller, A., Galanski, M., Keppler, B.K., J. Inorg. Biochem., 174, 2017, 119.
18. Cabrera, A.R., Espinosa-Bustos, C., Faúndez, M., Meléndez, J., Jaque, P., Daniliuc, G.G., Aguirre, A., Rojas, R.S., Salas, C.O., J. Inorg. Biochem., 174, 2017, 90.
19. Ndagi, U., Mhlongo, N., Soliman, M.E., Drug Des. Devel. Ther., 11, 2017, 599.
20. Bakalova, A., Nikolova-Mladenova, B., Buyukliev, R., Cherneva, E., Momekov, G., Ivanov, D., Chem. Papers., 70(1), 2016, 93.
21. Pang, C.T., Ammit, A.J., Ong, Y.Q.E., Wheate, N.J., J. Inorg. Biochem., 176, 2017, 1.
22. Hu, X., Ogawa, K., Kiwada, T., Odani, A., J. Inorg. Biochem., 170, 2017, 1.
23. Toropova, A.P., Toropov, A.A., Eur. J. Pharm. Sci., 52, 2014, 21.
24. Weininger, D., J. Chem. Inf. Comput. Sci., 28, 1988, 31.
25. Toropova, A.P., Schultz, T.W., Toropov, A.A., Environ. Toxicol. Pharmacol., 42, 2016, 135.
26. Toropov, A.A., Toropova, A.P., Beeg, M., Gobbi, M., Salmona, M., J. Pharmacol. Toxicol. Methods, 88, 2017, 7.
27. Toropov, A.A., Toropova, A.P., Mut. Res. - Gen. Toxicol Environ. Mutagen., 819, 2017, 31.
28. Toropova, A.P., Toropov, A.A., Sci. Tot. Environ., 586, 2017, 466.
29. https://eurl-ecvam.jrc.ec.europa.eu/laboratories-research/predictive_toxicology/information-sources/qsar-document-area/Report_on_QSAR_validation_methods.pdf.
30. Ojha, P.K., Mitra, I., Das, R.N., Roy, K., Chemometr. Intell. Lab. Syst., 107, 2011, 194.
31. L.I-Kuei Lin, Biometrics 45 (1989) 255.
32. Toropov, A.A., Toropova, A.P., Benfenati, E., Fanelli, R., Anti-Infective Agents, 14, 2016, 3.
33. Toropova, A.P., Toropov, A.A., Veselinović J.B., Veselinović A.M., Environ. Sci. Pollut. Res., 22, 2015, 8264.
34. Toropova, A.P., Toropov, A.A., Benfenati, E., Leszczynska, D., Leszczynski, J., Bioorg. Med. Chem., 23, 2015, 1223.
35. A.A. Toropov, A.P. Toropova, T. Puzyn, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Chemosphere 92 (2013) p. 31.
36. Gobbi, M., Beeg, M., Toropova, M.A., Toropov, A.A., Salmona, M., Toxicol. Lett., 250-251, 2016, 42.
37. Toropova, A.P., Toropov, A.A., Toxicol. Lett., 275, 2017, 57.