Prediction of biological activity of Aurora-A kinase inhibitors by multilinear regression analysis and support vector machine

Bioorganic and Medicinal Chemistry Letters

Volumn 21, Issue 8, 2011, Pages 2238-2243

  Yan, Aixia ^a   Chong, Yang ^a   Wang, Liyu ^a   Hu, Xiaoying ^a   Wang, Kai ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

(MLR); Aurora A kinase inhibitors; Kohonen's self organizing map (SOM); Multilinear regression; Quantitative structure activity relationships (QSAR); Support vector machine (SVM)

Indexed keywords

AURORA A KINASE; AURORA KINASE INHIBITOR;

ARTICLE; DRUG ACTIVITY; ENZYME INHIBITION; MOLECULAR MODEL; MULTIPLE LINEAR REGRESSION ANALYSIS; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SUPPORT VECTOR MACHINE;

PROTEIN KINASE INHIBITORS; PROTEIN-SERINE-THREONINE KINASES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS;

EID: 79953278685     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2011.02.110     Document Type: Article

References (47)

1. J.R. Pollard, and M. Mortimore J. Med. Chem. 52 2009 2629
2. G. Mountzios, and E. Terpos Cancer Treat. Rev. 34 2008 175
3. J.R. Bischoff, L. Anderson, Y.F. Zhu, K. Mossie, L. Ng, B. Souza, B. Schryver, P. Flanagan, F. Clairvoyant, and C. Ginther EMBO J. 17 1998 3052
4. D. Fancelli, J. Moll, M. Varasi, R. Bravo, R. Artico, D. Berta, S. Bindi, A. Cameron, I. Candiani, P. Cappella, P. Carpinelli, W. Croci, B. Forte, M.L. Giorgini, J. Klapwijk, A. Marsiglio, E. Pesenti, M. Rocchetti, F. Roletto, D. Severino, C. Soncini, P. Storici, R. Tonani, P. Zugnoni, and P. Vianello J. Med. Chem. 49 2006 7247
5. W. Lok, R.Q. Klein, and M.W. Saif Anti-Cancer Drugs 21 2010 339
6. S.D. Wang, C.A. Midgley, F. Scaerou, J.B. Grabarek, G. Griffiths, W. Jackson, G. Kontopidis, S.J. McClue, C. McInnes, C. Meades, M. Mezna, A. Plater, I. Stuart, M.P. Thomas, G. Wood, R.G. Clarke, D.G. Blake, D.I. Zheleva, D.P. Lane, R.C. Jackson, D.M. Glover, and P.M. Fischer J. Med. Chem. 53 2010 4367
7. P.V. Khadikar, V. Sharma, S. Karmarkar, and C.T. Supuran Bioorg. Med. Chem. Lett. 15 2005 923
8. X.W. Dong, C.Y. Jiang, H.Y. Hu, J.Y. Yan, J. Chen, and Y.Z. Hu Eur. J. Med. Chem. 44 2009 4090
9. V. Lather, R. Kristam, J.S. Saini, R. Kristam, N.A. Karthikeyan, and V.N.Q.S.A.R. Balaji Comb. Sci. 27 2008 718
10. L. Jayashankar, and B.Syama Sundar J. Pharm. Sci. Res. 2 2010 272
11. W.L. Jorgensen J. Chem. Inf. Model. 46 2006 937
12. ADRIANA.Code, version 1.0, Molecular Networks GmbH, Erlangen, Germany. < http://www.molecular-networks.com > (accessed February 2011).
13. J. Gasteiger J. Med. Chem. 49 2006 6429
14. T. Kohonen Biol. Cybern. 43 1982 59
15. V.N. Vapnik The Natural of Statistical Learning Theory 1995 Springer
16. M.S. Coumar, J.S. Leou, P. Shukla, J.S. Wu, A.K. Dixit, W.H. Lin, C.Y. Chang, T. Lien, W.U.K. Tan, C.H. Chen, J.T.A. Hsu, Y.S. Chao, S.Y. Wu, and H.P. Hsieh J. Med. Chem. 52 2009 1050
17. S. Howard, V. Berdini, J.A. Boulstridge, M.G. Carr, D.M. Cross, J. Curry, L.A. Devine, T.R. Early, L. Fazal, A.L. Gill, M. Heathcote, S. Maman, J.E. Matthews, R.L. McMenamin, E.F. Navarro, M.A. O'Brien, M. O'Reilly, D.C. Rees, M. Reule, D. Tisi, G. Williams, M. Vinkovic, and P.G. Wyatt J. Med. Chem. 52 2009 379
18. J.D. Oslob, M.J. Romanowski, D.A. Allen, S. Baskaran, M. Bui, R.A. Elling, W.M. Flanagan, A.D. Fung, E.J. Hanan, S. Harris, S.A. Heumann, U. Hoch, J.W. Jacobs, J. Lam, C.E. Lawrence, R.S. McDowell, M.A. Nannini, W. Shen, J.A. Silverman, M.M. Sopko, B.T. Tangonan, J. Teague, J.C. Yoburn, C.H. Yu, M. Zhong, K.M. Zimmerman, T. O'Brien, and W. Lew Bioorg. Med. Chem. Lett. 18 2008 4880
19. M.S. Coumar, J.S. Wu, J.S. Leou, U.K. Tan, C.Y. Chang, T.Y. Chang, W.H. Lin, J.T. Hsu, Y.S. Chao, S.Y. Wua, and H.P. Hsieha Bioorg. Med. Chem. Lett. 18 2008 1623
20. T.T. Talele, and M.L. McLaughlin J. Mol. Graphics Modell. 26 2008 1213
21. T. Sardon, T. Cottin, J. Xu, A. Giannis, and I. Vernos Chem. Bio. Chem. 10 2009 464
22. T.E. Rawson, M. Ruth, E. Blackwood, D. Burdick, L. Corson, J. Dotson, J. Drummond, C. Fields, G.J. Georges, B. Goller, J. Halladay, T. Hunsaker, T. Kleinheinz, H.W. Krell, J.J. Liang, A. Limberg, A. McNutt, J. Moffat, G. Phillips, Y.Q. Ran, B. Safina, M. Ultsch, L. Walker, C. Wiesmann, B. Zhang, A. Zhou, B.Y. Zhu, P. Ruger, and A.G. Cochran J. Med. Chem. 51 2008 4465
23. I.A. Martin, D. Burdick, L. Corson, J. Dotson, J. Drummond, C. Fields, O.W. Huang, T. Hunsaker, T. Kleinheinz, E. Krueger, J. Liang, J. Moffat, G. Phillips, R. Pulk, T.E. Rawson, M. Ultsch, L. Walker, C. Wiesmann, B. Zhang, B.Y. Zhu, and A.G. Cochran J. Med. Chem. 52 2009 3300
24. MOE version 2008.10 < http://www.chemcomp.com >.
25. J. Sadowski, and J. Gasteiger Chem. Rev. 93 1993 2567 CORINA can be obtained from Molecular Networks GmbH, Erlangen, Germany. < http://www.molecular-networks.com > (accessed February 2011)
26. P. Ertl, B. Rohde, and P. Selzer J. Med. Chem. 43 2000 3714
27. C.A. Lipinski, F. Lombardo, B.W. Dominy, and P.J. Feeney Adv. Drug Deliv. Rev. 23 1997 3
28. K.J. Miller J. Am. Chem. Soc. 112 1990 8533
29. M. Petitjean J. Chem. Inf. Comput. Sci. 32 1992 331
30. M.V. Volkenstein Configurational Statistics of Polymeric Chains 1963 Wiley-Interscience New York
31. C. Tanford Physical Chemistry of Macromolecules 1961 Wiley New York
32. G. Moreau, and P. Broto Nouv. J. Chim. 4 1980 359
33. M. Wagener, J. Sadowski, and J. Gasteiger J. Am. Chem. Soc. 117 1995 7769
34. A. Teckentrup, H. Briem, and J. Gasteiger J. Chem. Inf. Comput. Sci. 44 2004 626
35. M.C. Hemmer, V. Steinhauer, and J. Gasteiger Vib. Spectrosc. 19 1999 151
36. A.X. Yan, and J. Gasteiger J. Chem. Inf. Comput. Sci. 43 2003 429
37. J. Gasteiger, and M. Marsili Tetrahedron Lett. 34 1978 3181
38. J. Gasteiger, and M. Marsili Tetrahedron 36 1980 3219
39. Kleinoeder, T. Ph.D. thesis, University of Erlangen-Nuernberg, 2005.
40. J. Gasteiger, and M.G. Hutchings J. Am. Chem. Soc. 106 1984 6489
41. SONNIA can be obtained from Molecular Networks GmbH, Erlangen, Germany. < http://www.molecular-networks.com > (accessed Feb 2011).
42. Chang, C. C.; Lin, C. J. LIBSVM: A Library for Support Vector Machines, 2001. Software available at < http://www.csie.ntu.edu.tw/~cjlin/libsvm > (accessed Feb 2011).
43. A.X. Yan, Z. Wang, and Z.Y. Cai Int. J. Mol. Sci. 9 2008 1961
44. G. Melagraki, A. Afantitis, H. Sarimveis, P.A. Koutentis, J. Markopoulos, and O. Igglessi-Markopoulou Bioorg. Med. Chem. 15 2007 7237
45. A. Tropsha, P. Gramatica, and V.K.Q.S.A.R. Gombar Comb. Sci. 22 2003 69
46. A. Atkinson Plots, Transformations and Regression 1985 Clarendon Press Oxford, UK
47. R. Mueller, A.L. Rodriguez, E.S. Dawson, M. Butkiewicz, T.T. Nguyen, S. Oleszkiewicz, A. Bleckmann, C.D. Weaver, C.W. Lindsley, P.J. Conn, and J. Meiler Neuroscience 1 2010 288