Multidimensional scaling of combinatorial libraries without explicit enumeration

Journal of Computational Chemistry

Volumn 22, Issue 14, 2001, Pages 1712-1722

  Agrafiotis, Dimitris K ^a   Lobanov, Victor S ^a  

^a JOHNSON AND JOHNSON   (United States)

Author keywords

Combinatorial chemistry; Combinatorial library; Combinatorial network; Data mining; Dimensionality reduction; Feature extraction; High throughput screening; Molecular descriptor; Molecular diversity; Molecular similarity; Multidimensional scaling; Multiplayer perceptron; Neural network; Nonlinear mapping; Pattern recognition; QSAR; QSPR; Sammon mapping; Virtual screening

Indexed keywords

EID: 0035889762     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.1126     Document Type: Article

References (10)

1. Johnson, M. A.; Maggiora, G. M. Concepts and Applications of Molecular Similarity; Wiley: New York, 1990.
2. Torgeson, W. S. Psychometrika 1952, 17, 401.
3. Kruskal, J. B. Phychometrika 1964, 29, 115.
4. Sammon, J. W. IEEE Trans Comp 1969, C-18, 401.
5. Borg, L; Groenen, P. J. F. Modern Multidimensional Scaling: Theory and Applications; Springer: New York, 1997.
6. Chang, C. L.; Lee R. C. T. IEEE Trans Syst Man Cybern 1973, SMC-3, 197.
7. Pykett, C. E. Electron Lett 1978, 14, 799.
8. Slagle, J. R.; Blum, H.; Lee, R. C. Y. IEEE Trans Comput 1977, C-27, 288.
9. Biswas, G.; Jain, A. K.; Dubes, R. C. IEEE Trans Pattern Anal Machine Intell 1981, PAMI-3, 701.
10. Agrafiotis, D. K.; Lobanov, V. S. J Chem Info Comput Sci 2000, 40, 1356.