QSAR modeling of nucleosides against amastigotes of Leishmania donovani using logistic regression and classification tree

QSAR and Combinatorial Science

Volumn 27, Issue 8, 2008, Pages 1020-1027

  Oliveira, Kesley M G ^a   Takahata, Yuji ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Classification tree; Leishmania donovani; Logistic regression; Nucleosides; QSAR

Indexed keywords

CLASSIFICATION (OF INFORMATION); COMPUTATIONAL CHEMISTRY; CONFORMATIONS; ELECTRONIC STRUCTURE; MOLECULAR GRAPHICS; REGRESSION ANALYSIS;

CLASSIFICATION ACCURACY; CLASSIFICATION TREES; DESCRIPTORS; LEISHMANIA DONOVANI; LOGISTICS REGRESSIONS; LOW-ENERGY CONFORMATIONS; NUCLEOSIDE; QSAR; TEST SETS; TRAINING SETS;

BIOMOLECULES;

NUCLEOSIDE;

ACCURACY; AMASTIGOTE; ANTIPROTOZOAL ACTIVITY; ARTICLE; CHIRALITY; CLASSIFICATION; CONTROLLED STUDY; DRUG CONFORMATION; LEISHMANIA DONOVANI; LOGISTIC REGRESSION ANALYSIS; NONHUMAN; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; VALIDATION PROCESS;

LEISHMANIA DONOVANI;

EID: 55249125430     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200710172     Document Type: Article

References (37)

1. WHO, The World Health Report 2004.
2. http://www.who.int/leishmaniasis/burden/hiv_coinfection/ burden_hiv_coinfection/en/index.html.
3. G. Harms, H. Feldmeier, Trop. Med. Int. Health 2002, 7, 479-488.
4. D. Basset, F. Faraut, P. Marty, J. Dereure, E. Rosenthal, C. Mary, F. Pratlong, L. Lachaud, P. Bastien, J. P. Dedet, Microbes Infect. 2005, 7, 1370-1375.
5. S. Llorente, L. Gimeno, M. J. Navarro, S. Moreno, M. Rodriguez-Girones, Transplantation 2000, 70, 800-801.
6. S. L. Croft, K. Seifert, V. Yardley, Indian J. Med. Res. 2006, 123, 399-410.
7. R. K. Singh, H. P. Pandey, S. Sundar, Indian J. Med. Res. 2006, 123, 331-344.
8. S. Sundar, M. Chatterjee, Indian J. Med. Res. 2006, 123, 345-352.
9. S. Nwaka, R. G. Ridley, Nat. Rev. Drug Discov. 2003, 2, 919-928.
10. R. Pink, A. Hudson, M. Mouriès, M. Bendig, Nat. Rev. Drug Discov. 2005, 4, 727-740.
11. S. Croft, V. Yardley, Curr. Pharm. Des. 2002, 8, 319-342.
12. E. De Clercq, Antiviral Res. 2005, 67, 56-75.
13. A. Hasan, R. P. Tripathi, R. Pratap, D. S. Bhakuni, Indian J. Chem. 1989, 28B, 403-409.
14. S. I. Khan, A. Mishra, P. Y. Guru, R. Pratap, D. S. Bhakuni, Indian J. Chem. 1990, 29B, 40-46.
15. OMEGA, version 1.8.0; OpenEye Scientific Software: 9 Bisbee Court, Suite D, Santa Fe, NM 87508.
16. J. Boström, J. R. Greenwood, J. Gottfries, Assenssing the performance of OMEGA with respect to retrieving bioactive conformations. J. Mol. Graph. Model. 2003, 21, 449-462.
17. E. Perola, P. S. Charifson, J. Med. Chem. 2004, 47, 2499-2510.
18. DRAGON, version 3.0; Milano Chemometrics and QSAR Research Group: Dept. of Environmental Sciences, University of Milano-Bicocca, P.za della Scienza, 1-20126 Milano, Italy.
19. AMSOL, version 7.1; G. D. Hawkins, G. D. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J.W. Storer, J. Li, T. Zhu, D. A. Rinaldi, D. Liotard, C. J. Cramer, D. G. Truhlar, University of Minnesota, Minneapolis 2004.
20. D. C. Whitley, M. G. Ford, D. J. Livingstone, J. Chem. Inf. Comput. Sci. 2000, 40, 1160-1168.
21. I. Guyon, A. Elisseeff, J. Mach. Learn. Res. 2003, 3, 1157-1182.
22. J. Demsar, B. Zupan, G. Leban, Orange: From Experimental Machine Learning to Interactive Data Mining, White Paper 2004 (http://www.ailab.si/orange), Faculty of Computer and Information Science, University of Ljubljana.
23. M. Stone, P. Jonathan, J. Chemom. 1994, 8, 1-20.
24. A. P. Worth, M. T. D. Cronin, J. Mol. Struct. (Theochem) 2003, 622, 97-111.
25. P. J. Hajduk, M. Bures, J. Praestgaard, S.W. Fesik, J. Med. Chem. 2000, 43, 3443-3447.
26. M. T. D. Cronin, A. O. Aptula, J. C. Dearden, J. C. Duffy, T. I. Netzeva, H. Patel, P. H. Rowe, T.W. Schultz, A. P. Worth, K. Voutzoulidis, G. Schüürmann, J. Chem. Inf. Comput. Sci. 2002, 42, 869-878.
27. Y. Li, Y. J. Tseng, D. Pan, J. Liu, P. S. Kern, G. F. Gerberick, A. J. Hopfinger, Chem. Res. Toxicol. 2007, 20, 114-128.
28. M. A. Razzak, R. C. Glen, J. Comput. Aided Mol. Des. 1992, 6, 349-383.
29. GRETL, version 1.6.0; Econometrics Software: http://gretl.sourceforge.net/.
30. P. M. V. S. Barone, A. Camilo Jr., D. S. Galvão, Phys. Rev. Lett. 1996, 77, 1186-1189.
31. R. S. Braga, R. Vendrame, D. S. Galvão, J. Chem. Inf. Comput. Sci. 2000, 40, 1377-1385.
32. A. Hasan, M. Satyanarayana, A. Mishra, D. S. Bhakuni, R. Pratap, Nucleosides Nucleotides Nucleics Acids 2006, 25, 55-60.
33. J. D. Berman, W. L. Hanson, J. K. Lovelace, V. B. Waits, J. E. Jackson, Antimicrob. Agents Chemother. 1987, 31, 111-113.
34. J. J. Marr, R. L. Berens, N. K. Cohn, D. J. Nelson, R. S. Klein, Agents Chemother. 1984, 25, 292-295.
35. AMBIT DISCOVERY, Version 0.04, http://ambit.acad.bg/, accessed on 15 November 2007.
36. M. S. Birringer, M. T. Claus, G. Folkers, D. P. Kloer, G. E. Schulz, L. Scapozza, FEBS Lett. 2005, 579, 1376-1382.
37. A. Muyohbwe, M. Olivier, M. Quellette, B. Paradopoulou, Exp. Parasitol. 1997, 85, 35-42.