Embedded cluster modelling - A novel method for analysing embedded data sets

Quantitative Structure-Activity Relationships

Volumn 18, Issue 3, 1999, Pages 229-235

  Worth, Andrew P ^a   Cronin, Mark T D ^b  

^a JOINT RESEARCH CENTRE   (Italy)

^b LIVERPOOL JOHN MOORES UNIVERSITY   (United Kingdom)

Author keywords

Bootstrap resampling; Cluster significance analysis; Embedded cluster modelling; Minitab macro

Indexed keywords

BOOTSTRAP RESAMPLING; CLUSTER SIGNIFICANCE ANALYSE; CLUSTERS MODEL; DATA SET; EMBEDDED CLUSTER MODELING; EMBEDDED CLUSTERS; MINITAB; MINITAB MACRO; SIGNIFICANCE ANALYSIS; TOXIC CHEMICALS;

METACYCLINE;

ALGORITHM; ARTICLE; CLASSIFICATION; DATA ANALYSIS; MODEL; PHYSICAL CHEMISTRY; PRIORITY JOURNAL;

EID: 0032856748     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3838(199907)18:3<229::AID-QSAR229>3.0.CO;2-G     Document Type: Article

References (10)

1. McFarland, J.W. and Gans, D.J., On the significance of clusters in the graphical display of structure-activity data. J. Med. Chem. 29, 505-514 (1986).
2. McFarland, J.W. and Gans, D.J., Cluster significance analysis: a new QSAR tool for asymmetric data sets, Drug Information Journal 24, 705-711 (1990).
3. Rose, V.S. and Wood, J., Generalized cluster significance analysis and stepwise cluster significance analysis with conditional probabilities, Quant. Struct.-Act. Relat. 17, 348-356 (1998).
4. McFarland, J.W. and Gans, D.J., Cluster significance analysis, in: van de Waterbeemd, H. (Ed.), Chemometric Methods in Molecular Design, VCH, Weinheim, 1995, pp. 295-308.
5. Efron, B. and Tibshirani, R.J, An Introduction to the Bootstrap, Chapman & Hall, London, 1993.
6. Nelson, M.L., Park, B.H., Andrews, J.S., Georgian, V.A., Thomas, R.C. and Levy, S.B., Inhibition of the tetracycline efflux antiport protein by 13-thio-subsituted 5-hydroxy-6-deoxytetracyclines. J. Med. Chem. 36, 370-377 (1986).
7. Verloop, A., Hoogeenstraaten, W. and Tipker, J., Development and application of new steric substiutent parameters in drug design, in: Ariens, E.J. (Ed.), Drug Design vol. 7, Academic Press, New York, 1976, pp. 165-207.
8. Fujita, T., Iwasa, J. and Hansch, C.J., A new substituent constant, π, derived from partition coefficients, J. Am. Chem. Soc. 86, 5175-5180 (1964).
9. Cronin, M.T.D. The use of cluster significance analysis to identify asymmetric QSAR data sets in toxicology. An example with eye irritation data. SAR and QSAR in Environmental Res. 5, 167-175 (1996).
10. Worth, A.P. and Fentem, J.H., A general approach for evaluating stepwise testing strategies, ATLA 27, 161-177 (1999).