Prediction of inhibition of matrix metalloproteinase inhibitors based on the combination of Projection Pursuit Regression and Grid Search method

Chemometrics and Intelligent Laboratory Systems

Volumn 93, Issue 2, 2008, Pages 160-166

  Du, Hongying ^a   Wang, Jie ^a,b   Watzl, June ^c   Zhang, Xiaoyun ^a   Hu, Zhide ^a  

^a LANZHOU UNIVERSITY   (China)

^b Yale University   (United States)

^c YALE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

Best Multi Linear Regression (BMLR); Grid Search; MMP inhibitors; Projection Pursuit Regression (PPR); Quantitative structure activity relationship (QSAR)

Indexed keywords

COLLAGENASE 3; GELATINASE B; INTERSTITIAL COLLAGENASE;

ARTICLE; CHEMICAL STRUCTURE; ENZYME INHIBITION; MULTIVARIATE LOGISTIC REGRESSION ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 54049139545     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemolab.2008.05.005     Document Type: Article

References (29)

1. E. Morgunova, A. Tuuttila, U. Bergmann, M. Isupov, Y. Lindqvist, G. Schneider, K. Tryggvason, Science 284 (1999) 1667-1670.
2. S. Pikul, K.L. McDoW Dunham, N.G. Almstead, B. De, M.G. Natchus, M.V. Anastasio, S.J. McPhail, C.E. Snider, Y.O. Taiwo, L. Chen, C.M. Dunaway, F. Gu, G.E. Mieling, J. Med. Chem. 42 (1999) 87-94.
3. C.J. Malemud, Front. Biosci. 11 (2006) 1696-1701.
4. M. Whittaker, C.D. Floyd, P. Brown, A.J.H. Gearing, Chem. Rev. 99 (1999) 2735-2776.
5. E.A. Amin, W.J. Welsh, J. Chem. Inf. Model. 46 (2006) 2104-2109.
6. N.M. Hooper, Taylor & Francis (Ed.) London, 1996, pp 285-309.
7. F.P. Liu, Y.Z. Liang, C.Z. Cao, Chemometr. Intell. Lab. Syst. 81 (2006) 120-126.
8. M.B. Núñeza, F.P. Maguna, N.B. Okulik, E.A. Castro, Bioorg. Med. Chem. Lett. 14 (2004) 5611-5617.
9. W.J. Geldenhuys, P.R. Lockman, J.H. Mcafee, K.T. Fitzpatrick, C.J. Van der Schyl, D.D. Allen, Bioorg. Med. Chem. Lett. 14 (2004) 3085-3092.
10. N.G. Almstead, R.S. Bradley, S. Pikul, B. De, M.G. Natchus, Y.O. Taiwo, F. Gu, L.E. Williams, B.A. Hynd, M.J. Janusz, C.M. Dunaway, G.E. Mieling, J. Med. Chem. 42 (1999) 4547-4562.
11. O.A.T. Donini, P.A. Kollman, J. Med. Chem. 43 (2000) 4180-4188.
12. B. Pirard, H. Matter, J. Med. Chem. 49 (2006) 51-69.
13. S.P. Gupta, S. Kumaran, Bioorg. Med. Chem. 11 (2003) 3065-3071.
14. J.H. Friedman, J. Am. Stat. Assoc. 82 (1987) 249-266.
15. P.J. Huber, J. Ann. Statist. 13 (1985) 435-525.
16. J.H. Friedman, J.W. Tukey, IEEE Trans. Comput. C-23 (1974) 881-890.
17. M. Fernández, J. Caballero, Bioorg. Med. Chem. 15 (2007) 6298-6310.
18. A.R. Katritzky, V.S. Lobanov, M. Karelson, Comprehensive Descriptors for Structural and Statistical Analysis, Reference Manual, University of Florida, 1994 Version 2.0.
19. X.J. Yao, Y.W.Wang, X.Y. Zhang, R.S. Zhang, Chemometr. Intell. Lab. Syst. 62 (2002) 217-225.
20. M.P. González, M.C. Moldes, Bioorg. Med. Chem. Lett. 14 (2004) 3077-3079.
21. M.H. Fatemi, S. Gharaghani, Bioorg. Med. Chem. 15 (2007) 7746-7754.
22. A.R. Katritzky, V.S. Lobanov, M. Karelson, CODESSA: Training Manual, University of Florida, Gainesville, Florida, 1995.
23. J.H. Friedman, W. Stuetzle, J. Am. Stat. Assoc. 76 (1981) 817-823.
24. M. Aldrin, Comput. Stat. Data Anal. 21 (1996) 501-531.
25. P. Diaconis, M. Shahshahani, SIAM J. Sci. Statist. Comput. 5 (1984) 175-191.
26. Y.P. Du, Y.Z. Liang, D. Yun, J. Chem. Inf. Comput. Sci. 42 (2002) 1283-1292.
27. J.A. van Leeuwen, R.J. Jonker, R. Gill, Chemometr. Intell. Lab. Syst. 25 (1994) 325-340.
28. W.N. Venables, D.M. Smith, the R Development Core Team, An Introduction to R, Network Theory Ltd, 2004.
29. N.S. Zefirov, M.A. Kirpichenok, J.F.F. zmailov, M.J. Trofimov, Dokl. Akad. Nauk SSSR 296 (1987) 883-887.