Multiway calibration in 3D QSAR

Journal of Chemometrics

Volumn 11, Issue 6, 1997, Pages 511-524

  Nilsson, Jonas ^a   De Jong, Sijmen ^b   Smilde, Age K ^c  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b UNILEVER RESEARCH VLAARDINGEN   (Netherlands)

^c UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

3D QSAR; Leverage; Multilinear PLS; Multiway calibration; PARAFAC

Indexed keywords

COMPUTATIONAL CHEMISTRY;

3D-QSAR; BENZAMIDES; DESCRIPTORS; DOPAMINE; LEVERAGE; MULTILINEAR PLS; MULTIWAY CALIBRATION; PARAFAC; QSAR MODELING; SYNTHESISED;

CALIBRATION;

EID: 0001545225     PISSN: 08869383     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-128X(199711/12)11:6<511::AID-CEM488>3.0.CO;2-W     Document Type: Article

References (22)

1. R. D. Cramer III, D. E. Patterson and J. D. Bunce, J. Am. Chem. Soc. 110, 5959-5967 (1988).
2. A. Agarwal, P. P. Pearson, E. W. Taylor, H. B. Li, T. Dahlgren, M. Herslof, Y. Yang, G. Lambert, D. L. Nelson, J. W. Regan et al. J. Med. Chem. 36, 4006-4014 (1993).
3. K. Raghavan, J. K. Buolamwini, M. R. Fesen, Y. Pommier, K. W. Kohn and J. N. Weinstein, J. Med. Chem. 38, 890-897 (1995).
4. T. I. Oprea, C. L. Waller and G. R. Marshall, Drug Des. Discov. 12, 29-51 (1994).
5. F. Briens, R. Bureau, S. Rault and M. Robba, Ecotoxicol. Environ. Safety, 31, 37-48 (1995).
6. SYBYL - Molecular Modeling Software, 6.3, Tripos, St. Louis (1996).
7. P. Goodford, GRID, Molecular Discovery, Oxford (1995).
8. M. Baroni, G. Costantino, G. Cruciani, D. Riganelli, R. Valigi and S. Clementi, Quant. Struct.-Act Relat. 12, 9-20 (1993).
9. P. Geladi and B. R. Kowalski, Anal. Chim. Acta, 185, 1-17 (1986).
10. R. Bro, J. Chemometrics, 10, 47-61 (1996).
11. R. Bro and H. Heimdal, Chemometrics and Intell. Lab Syst. 34, 85-102 (1996).
12. S. Glase, H. C. Akunne, T. G. Heffner, S. J. Johnson, S. R. Kesten, R. G. Mackenzie, P. J. Manley, T. A. Pugsley, J. L. Wright and L. D. Wise, Bioorg. Med. Chem. Lett. 6, 1361-1366 (1996).
13. S. J. Cho and A. Tropscha, J. Med. Chem. 38, 1060-1066 (1995).
14. U. Norinder, J. Chemometrics, 10, 95-105 (1996).
15. A. K. Smilde and D. A. Doornbos, J. Chemometrics, 5, 345-360 (1991).
16. A. K. Smilde, Chemometics Intell. Lab. Syst. 15, 143-157 (1992).
17. A. K. Smilde, J. Chemometrics, 11, (1997).
18. H. Martens and T. Naes, Multivariate Calibration, Wiley, Chichester (1989).
19. J. Nilsson, H. Wilkström, A. K. Smilde, S. Glase, T. Pugsley, G. Cruciani, M. Pastor and S. Clementi, J. Med. Chem. 40, 833-840 (1997).
20. G. Cruciani, M. Baroni, G. Costantino, D. Riganelli and B. Skagerberg, J. Chemometrics, 6, 335-346 (1992).
21. M. Baroni, S. Clementi, G. Cruciani, G. Costantino, D. Riganelli and E. Oberrauch, J. Chemometrics, 6, 347-56 (1992).
22. S. de Jong, in preparation (1997).