Representing structural databases in a self-organizing map

Acta Crystallographica Section B: Structural Science

Volumn 61, Issue 5, 2005, Pages 548-557

  Wehrens, Ron ^a   Melssen, Willem ^a   Buydens, Lutgarde ^a   De Gelder, René ^a  

^a RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL COMPOUNDS; COMPUTER HARDWARE; CRYSTAL STRUCTURE; DATABASE SYSTEMS; DIFFRACTION GRATINGS; POLYPEPTIDES;

CAMBRIDGE STRUCTURAL DATABASE (CSD); CRYSTAL PACKINGS; STEROIDS;

SELF ORGANIZING MAPS;

PEPTIDE; STEROID;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER INTERFACE; COMPUTER PROGRAM; FACTUAL DATABASE; INFORMATION RETRIEVAL; INTERNET; METHODOLOGY; POWDER; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

ALGORITHMS; CHEMISTRY; CRYSTALLOGRAPHY, X-RAY; DATABASES, FACTUAL; INFORMATION STORAGE AND RETRIEVAL; INTERNET; MODELS, CHEMICAL; PEPTIDES; POWDERS; SOFTWARE; STEROIDS; USER-COMPUTER INTERFACE; X-RAY DIFFRACTION;

EID: 33644699160     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768105020331     Document Type: Article

References (23)

1. Allen, F. H. (2002). Acta Cryst. B58, 380-388.
2. Beckers, M. L. M., Buydens, L., Pikkemaat, J. & Altona, C. (1997). J. Biomol. NMR, 9, 25-34.
3. Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F., McCabe, P., Pearson, J. & Taylor, R. (2002). Acta Cryst. B58, 389-397.
4. Gelder, R. de & Smits, J. M. M. (2004). Acta Cryst. A60, s78.
5. Gelder, R. de & Smits, J. M. M. (2005). Submitted for publication.
6. Gelder, R. de, Wehrens, R. & Hageman, J. A. (2001). J. Comput. Chem. 22, 273-289.
7. Guha, R., Serra, J. R. & Jurs, P. C. (2004). J. Mol. Graphics Mod. 23, 1-14.
8. Hageman, J. A., Wehrens, R., de Gelder, R. & Buydens, L. M. C. (2003). J. Comput. Chem. 24, 1043-1051.
9. Hageman, J. A., Wehrens, R., de Gelder, R., Meerts, W. L. & Buydens, L. M. C. (2000). J. Phys. Chem. 113, 7955-7962.
10. Hyvonen, M. T., Hiltunen, Y., El-Deredy, W., Ojala, T., Vaara, J., Kovanen, P. T. & Ala-Korpela, M. (2001). J. Am. Chem. Soc. 123, 810-816.
11. Ihaka, R. & Gentleman, R. (1996). J. Comput. Graphic. Statist. 5, 299-314.
12. Jackson, J. E. (1991). A User's Guide to Principal Components. New York: Wiley.
13. Kálmán, A., Párkányi, L. & Argay, G. (1993). Acta Cryst. B49, 1039-1049.
14. Kohonen, T. (1982). Biol. Cyb. 43, 59-69.
15. Kohonen, T. (2001). Self-Organizing Maps, No. 30 in Springer Series in Information Sciences, 3rd ed. Berlin: Springer.
16. Mardia, K., Kent, J. & Bibby, J. (1979). Multivariate Analysis. New York: Academic Press.
17. Meerts, W. L., Schmitt, M. & Groenenboom, G. C. (2004). Can. J. Chem. 82, 804-819.
18. Meissen, W. J., Smits, J. R. M., Rolf, G. H. & Kateman, G. (1993). Chemom. Intell. Lab. Syst. 18, 195-204.
19. Pletnev, I. V. & Zernov, V. V. (2002). Anal. Chim. Acta, 455, 131-142.
20. Stephenson, D. S. & Binsch, G. (1980). J. Magn. Reson. 37, 409-430.
21. Vracko, M. & Basak, S. C. (2004). Chemom. Intell. Lab. Syst. 70, 33-38.
22. Willighagen, E. L., Wehrens, R., Verwer, P., de Gelder, R. & Buydens, L. M. C. (2005). Acta Cryst. B61, 29-36.
23. Zupan, J. & Gasteiger, J. (1999). Neural Networks in Chemistry and Drug Design: An Introduction, 2nd ed. New York: Wiley.