QSAR study of Akt/protein kinase B (PKB) inhibitors using support vector machine

European Journal of Medicinal Chemistry

Volumn 44, Issue 10, 2009, Pages 4090-4097

  Dong, Xiaowu ^a   Jiang, Chaoyi ^a   Hu, Haiyun ^a   Yan, Jingying ^a   Chen, Jing ^a   Hu, Yongzhou ^a  

^a ZHEJIANG UNIVERSITY   (China)

Author keywords

Akt protein kinase B (PKB) inhibitors; QSAR; Support vector classification (SVC); Support vector machine (SVM); Support vector regression (SVR)

Indexed keywords

PROTEIN KINASE B INHIBITOR;

ACCURACY; ARTICLE; DRUG ACTIVITY; DRUG STRUCTURE; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEIVER OPERATING CHARACTERISTIC; RELIABILITY; SUPPORT VECTOR MACHINE;

ARTIFICIAL INTELLIGENCE; ENZYME INHIBITORS; MODELS, CHEMICAL; PROTO-ONCOGENE PROTEINS C-AKT; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE;

EID: 67651158807     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2009.04.050     Document Type: Article

References (24)

1. Druker B.J. Adv. Cancer Res. 91 (2004) 1-30
2. Krause D.S., and Van Etten R.A. N. Engl. J. Med. 353 (2005) 172-187
3. Ross J.S., Schenkein D.P., Pietrusko R., Rolfe M., Linette G.P., Stec J., Stagliano N.E., Ginsburg G.S., Symmans W.F., Pusztai L., and Hortobagyi G.N. Am. J. Clin. Pathol. 122 (2004) 598-609
4. Powis G., Ihle N., and Kirkpatrick D.L. Clin. Cancer Res. 12 (2006) 2964-2966
5. Liu X., Shi Y., Han E.K., Chen Z., Rosenberg S.H., Giranda V., Luo Y., and Ng S.C. Neoplasia 3 (2001) 278-286
6. Cheng J.Q., Ruggeri B., Klein W.M., Sonoda G., Altomare D.A., Watson D.K., and Testa J.R. Proc. Natl. Acad. Sci. U.S.A. 93 (1996) 3636
7. Lindsley C.W., Zhao Z., Leister W.H., Robinson R.G., Barnett S.F., Defeo-Jones D., Jones R.E., Hartman G.D., Huff J.R., Huberb H.E., and Duggan M.E. Bioorg. Med. Chem. Lett. 15 (2005) 761-764
8. Li Q., Li T., Zhu G., Gong J., Claibone A., Dalton C., Luo Y., Johnson E.F., Shi Y., Liu X., Klinghofer V., Bauch J.L., Marsh K.C., Bousk J.J., Arries S., Jong R.D., Oltersdorf T., Stoll V.S., Jakob C.G., Rosenberg S.H., and Giranda V.L. Bioorg. Med. Chem. Lett. 16 (2006) 1679-1685
9. Zhu G., Gong J., Claiborne A., Woods K.W., Gandhi V.B., Thomas S., Luo Y., Liu X., Shi Y., Guan R., Magnone S.R., Klinghofer V., Johnson E.F., Bouska J., Shoemaker A., Oleksijew A., Stoll V.S., Jong R.D., Oltersdorf T., Li Q., Rosenberg S.H., and Giranda V.L. Bioorg. Med. Chem. Lett. 16 (2006) 3150-3155
10. Woods K.W., Fischer J.P., Claiborne A., Li T., Thomas S.A., Zhu G., Diebold R.B., Liu X., Shi Y., Klinghofer V., Han E.K., Guan R., Magnone S.R., Johnson E.F., Bouska J.J., Olson A.M., Jong R.D., Oltersdorf T., Luo Y., Rosenberg S.H., Giranda V.L., and Li Q. Bioorg. Med. Chem. 14 (2006) 6832-6846
11. Ko J.H., Yeon S.W., Ryu J.S., Kim T.Y., Song E.H., You H.J., Parka R.E., and Ryu C.K. Bioorg. Med. Chem. Lett. 16 (2006) 6001-6005
12. Li Q., Woods K.W., Thomas S., Zhu G., Packard G., Fisher J., Li T., Gong J., Dinges J., Song X., Abrams J., Luo Y., Johnson E.F., Shi Y., Liu X., Klinghofer V., Jong R., Oltersdorf T., Stoll V.S., Jakob C.G., Rosenberga S.H., and Giranda V.L. Bioorg. Med. Chem. Lett. 16 (2006) 2000-2007
13. Zhu G., Gandhi V.B., Gong J., Thomas S., Woods K.W., Song X., Li T., Diebold R.B., Luo Y., Liu X., Guan R., Klinghofer V., Johnson E.F., Bouska J., Olson A., Marsh K.C., Stoll V.S., Mamo M., Polakowski J., Campbell T.J., Martin R.L., Gintant G.A., Penning T.D., Li Q., Rosenberg S.H., and Giranda V.L. J. Med. Chem. 50 (2007) 2990-3003
14. Estrada E. Mini Rev. Med. Chem. 8 (2008) 213-221
15. Byvatov E., Fechner U., Sadowski J., and Schneider G. J. Chem. Inf. Comput. Sci. 43 (2003) 1882-1889
16. Yap C.W., Li H., Ji Z.L., and Chen Y.Z. Mini Rev. Med. Chem. 7 (2007) 1097-1107
17. Dudek A.Z., Arodz T., and Galvez J. Comb. Chem. High Throughput Screen. 9 (2006) 213-228
18. Dong X., Liu Y., Yan J., Jiang C., Chen J., Liu T., and Hu Y. Bioorg. Med. Chem. 16 (2008) 8151-8160
19. Zhu G., Gandhi V.B., Gong J., Luo Y., Liu X., Shi Y., Guan R., Magnone S.R., Klinghofer V., Johnson E.F., Bouska J., Shoemaker A., Oleksijew A., Jarvis K., Park C., Jong R.D., Oltersdorf T., Li Q., Rosenberg S.H., and Giranda V.L. Bioorg. Med. Chem. Lett. 16 (2006) 3424
20. Zhu G., Gong J., Gandhi V.B., Woods K.W., Luo Y., Liu X., Guan R., Klinghofer V., Johnson E.F., Stoll V.S., Mamo M., Li Q., Rosenberg S.H., and Giranda V.L. Bioorg. Med. Chem. 15 (2007) 2441
21. Talete srl, DRAGON for windows (software for molecular descriptor calculation) , 2006.
22. Chang C., and Lin C. LIBSVM: A Library for Support Vector Machines. Software (2001) available at: (2001).
23. Vapnik V., and Lerner A. Automat. Remote Contr. 24 (1963) 774-780
24. Triballeau N., Acher F., Brabet I., Pin J.P., and Bertrand H.O. J. Med. Chem. 48 (2005) 2534-2547